1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one

C29H42O7 — CID 177180573

IUPAC1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
SMILESC=C1COC(CC[C@]23CCC(C=CO2)C2CC(O3)[C@H]3OC(CC(=O)CC4CCO[C@H]4C)CCC3O2)C1
InChIInChI=1S/C29H42O7/c1-18-13-23(32-17-18)6-10-29-9-5-20(8-12-33-29)26-16-27(36-29)28-25(35-26)4-3-24(34-28)15-22(30)14-21-7-11-31-19(21)2/h8,12,19-21,23-28H,1,3-7,9-11,13-17H2,2H3/t19-,20?,21?,23?,24?,25?,26?,27?,28-,29+/m0/s1
InChIKeyIBHDWSOBBIFUAF-BVOJZJIHSA-N
MW502.65 g/mol
LogP4.63
Rot. Bonds7

About 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one

1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one (PubChem CID 177180573) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
PubChem CID177180573
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
SMILESC=C1COC(CC[C@]23CCC(C=CO2)C2CC(O3)[C@H]3OC(CC(=O)CC4CCO[C@H]4C)CCC3O2)C1
InChIInChI=1S/C29H42O7/c1-18-13-23(32-17-18)6-10-29-9-5-20(8-12-33-29)26-16-27(36-29)28-25(35-26)4-3-24(34-28)15-22(30)14-21-7-11-31-19(21)2/h8,12,19-21,23-28H,1,3-7,9-11,13-17H2,2H3/t19-,20?,21?,23?,24?,25?,26?,27?,28-,29+/m0/s1
InChIKeyIBHDWSOBBIFUAF-BVOJZJIHSA-N
XLogP4.63
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R,4R,4aR,6R,8aS)-4-hydroxy-2-[(2S,3R,5R)-3-hydroxy-5-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S)-2-methyloxolan-3-yl]propan-2-one
CID 145023841
6-[(4aR)-3,4-dihydroxy-6-[3-[(2S)-2-methyloxolan-3-yl]-2-oxopropyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-2-yl]-6-hydroxy-1-(4-methylideneoxolan-2-yl)hexan-3-one
CID 139315975
1-[(7S,11R,13R)-1,8-dihydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-6,10,14-trioxatetracyclo[7.6.0.02,7.011,15]pentadecan-5-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 139316252
(2S)-2-ethyl-4-methyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 144858226
(2S)-2-ethyl-5-methylideneoxane;2-hydroxypropoxy thiohypoiodite;1-[(2S,9R,12S,14R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 144858274
1-[(2S,9R,12S)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]-3-[(2S)-2-methylpyrrolidin-3-yl]propan-2-one
CID 144858225
1-[(4R,4aR,6R,8aS)-4-hydroxy-2-[(1R,3R)-1-hydroxy-3-methoxy-5-[(2S)-4-methylideneoxolan-2-yl]pentyl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-b]pyran-6-yl]-3-[(2S,3S)-2-methyloxolan-3-yl]propan-2-one
CID 126695390
1-[9a-amino-3-[3-hydroxy-5-(4-methylideneoxolan-2-yl)pentyl]-2,5-dimethyl-3,5,5a,7,8,9-hexahydro-2H-pyrano[3,2-e][1,4]dioxepin-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one
CID 174243510
ethane;(2S)-2-ethyl-5-methylideneoxane;1-[(2S,13R)-11-hydroxy-13-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-3-(oxolan-3-yl)propan-2-one;methanol;2-methoxypropan-1-amine
CID 177180451
[4-[[2-[[(2S)-2-[[(2S)-2-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoyl]amino]propanoyl]amino]acetyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[4-[[(2S)-2-hydroxy-3-[(4S,5S)-5-methyl-4-[3-[(1R,2S,4R,7S,10S,13S)-13-[2-[(2S)-4-methylideneoxolan-2-yl]ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]-2-oxopropyl]oxolan-2-yl]propyl]carbamoyloxymethyl]anilino]-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 170440657
1-[(6S)-6-amino-6-[(1S,5Z)-5-hydroxyimino-7-methoxy-1-[2-[4-methylidene-5-[2-[(2R)-5-methylideneoxan-2-yl]ethyl]oxolan-2-yl]ethyl]-2,9-dioxabicyclo[4.2.1]nonan-3-yl]oxan-2-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one;propane-1,2-diol
CID 143873456
1-[5-(2,3-dihydroxypropyl)-2-[[(4R)-4-methyl-3-methylideneoxan-2-yl]methyl]oxolan-3-yl]-3-[(2S,9R,12S,14R)-12-[2-(5-ethyl-4-methylideneoxolan-2-yl)ethyl]-3,8,11,15,17-pentaoxapentacyclo[10.4.1.02,7.09,16.010,14]heptadecan-4-yl]propan-2-one
CID 144858221

Frequently Asked Questions

What is the IUPAC name of 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one?
The IUPAC name of 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one (CID 177180573) is 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one.
What is the SMILES notation for 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one?
The canonical SMILES for 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one is C=C1COC(CC[C@]23CCC(C=CO2)C2CC(O3)[C@H]3OC(CC(=O)CC4CCO[C@H]4C)CCC3O2)C1.
What is the InChIKey of 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one?
The InChIKey is IBHDWSOBBIFUAF-BVOJZJIHSA-N. The full InChI is InChI=1S/C29H42O7/c1-18-13-23(32-17-18)6-10-29-9-5-20(8-12-33-29)26-16-27(36-29)28-25(35-26)4-3-24(34-28)15-22(30)14-21-7-11-31-19(21)2/h8,12,19-21,23-28H,1,3-7,9-11,13-17H2,2H3/t19-,20?,21?,23?,24?,25?,26?,27?,28-,29+/m0/s1.
What are the key properties of 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one?
1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one has a molecular weight of 502.65 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(9S,12R)-12-[2-(4-methylideneoxolan-2-yl)ethyl]-3,8,11,13-tetraoxatetracyclo[10.3.2.12,10.04,9]octadec-14-en-7-yl]-3-[(2S)-2-methyloxolan-3-yl]propan-2-one is sourced from PubChem (CID 177180573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).