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

C27H40O8 — CID 139316252

IUPAC1-[(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
SMILESC=C1COC(CC[C@@H]2C[C@H]3OC4C(O)[C@H]5OC(CC(=O)CC6CCO[C@H]6C)CCC5C4(O)C3O2)C1
InChIInChI=1S/C27H40O8/c1-14-9-18(32-13-14)3-4-20-12-22-25(34-20)27(30)21-6-5-19(33-24(21)23(29)26(27)35-22)11-17(28)10-16-7-8-31-15(16)2/h15-16,18-26,29-30H,1,3-13H2,2H3/t15-,16?,18?,19?,20+,21?,22+,23?,24-,25?,26?,27?/m0/s1
InChIKeyKWXRCUUEPWSJGU-SBSRIDSNSA-N
MW492.61 g/mol
LogP2.08
Rot. Bonds7

About 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

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 (PubChem CID 139316252) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID139316252
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name1-[(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
SMILESC=C1COC(CC[C@@H]2C[C@H]3OC4C(O)[C@H]5OC(CC(=O)CC6CCO[C@H]6C)CCC5C4(O)C3O2)C1
InChIInChI=1S/C27H40O8/c1-14-9-18(32-13-14)3-4-20-12-22-25(34-20)27(30)21-6-5-19(33-24(21)23(29)26(27)35-22)11-17(28)10-16-7-8-31-15(16)2/h15-16,18-26,29-30H,1,3-13H2,2H3/t15-,16?,18?,19?,20+,21?,22+,23?,24-,25?,26?,27?/m0/s1
InChIKeyKWXRCUUEPWSJGU-SBSRIDSNSA-N
XLogP2.08
TPSA103.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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-[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
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
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
(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
(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
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
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
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
(2R,4aR)-6-[3-[(2S)-1,2-dimethylpyrrolidin-3-yl]-2-hydroxypropyl]-2-[5-[2-(4-methylideneoxolan-2-yl)ethyl]oxolan-2-yl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran-4-ol
CID 170184035
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1COC(CC[C@@H]2C[C@H]3OC4C(O)[C@H]5OC(CC(=O)CC6CCO[C@H]6C)CCC5C4(O)C3O2)C1.
What is the InChIKey of 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?
The InChIKey is KWXRCUUEPWSJGU-SBSRIDSNSA-N. The full InChI is InChI=1S/C27H40O8/c1-14-9-18(32-13-14)3-4-20-12-22-25(34-20)27(30)21-6-5-19(33-24(21)23(29)26(27)35-22)11-17(28)10-16-7-8-31-15(16)2/h15-16,18-26,29-30H,1,3-13H2,2H3/t15-,16?,18?,19?,20+,21?,22+,23?,24-,25?,26?,27?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 492.61 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139316252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).