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

C28H47NO7 — CID 174243510

IUPAC1-[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
SMILESC=C1COC(CCC(O)CCC2OC(C)C3OC(CC(=O)CC4CCO[C@H]4C)CCC3(N)OC2C)C1
InChIInChI=1S/C28H47NO7/c1-17-13-24(33-16-17)7-5-22(30)6-8-26-19(3)36-28(29)11-9-25(35-27(28)20(4)34-26)15-23(31)14-21-10-12-32-18(21)2/h18-22,24-27,30H,1,5-16,29H2,2-4H3/t18-,19?,20?,21?,22?,24?,25?,26?,27?,28?/m0/s1
InChIKeyCSQUPEBLCSWJSD-FYYKUHBHSA-N
MW509.68 g/mol
LogP3.42
Rot. Bonds10

About 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

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 (PubChem CID 174243510) has the molecular formula C28H47NO7 and a molecular weight of 509.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID174243510
Molecular FormulaC28H47NO7
Molecular Weight509.68 g/mol
Exact Mass509.34
IUPAC Name1-[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
SMILESC=C1COC(CCC(O)CCC2OC(C)C3OC(CC(=O)CC4CCO[C@H]4C)CCC3(N)OC2C)C1
InChIInChI=1S/C28H47NO7/c1-17-13-24(33-16-17)7-5-22(30)6-8-26-19(3)36-28(29)11-9-25(35-27(28)20(4)34-26)15-23(31)14-21-10-12-32-18(21)2/h18-22,24-27,30H,1,5-16,29H2,2-4H3/t18-,19?,20?,21?,22?,24?,25?,26?,27?,28?/m0/s1
InChIKeyCSQUPEBLCSWJSD-FYYKUHBHSA-N
XLogP3.42
TPSA109.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-[(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
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-[(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-[(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
(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-[(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-[(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
ethyl 2-(2-methyloxolan-3-yl)acetate
CID 118541290
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
acetaldehyde;4-(aminomethyl)-N-methylaniline;1-[(2S,5R)-2,5-dimethyloxolan-3-yl]-3-[(9R,11R)-11-hydroxy-15-methyl-13-[1-[(4S)-3-methylideneoxan-4-yl]-2-(4-methylideneoxolan-2-yl)ethyl]-3,8,14,16-tetraoxatetracyclo[7.5.1.110,13.02,7]hexadecan-4-yl]propan-2-one;ethane;ethene;2-(methylamino)propanal;propane;propane-1,2-diol
CID 177342195

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1COC(CCC(O)CCC2OC(C)C3OC(CC(=O)CC4CCO[C@H]4C)CCC3(N)OC2C)C1.
What is the InChIKey of 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?
The InChIKey is CSQUPEBLCSWJSD-FYYKUHBHSA-N. The full InChI is InChI=1S/C28H47NO7/c1-17-13-24(33-16-17)7-5-22(30)6-8-26-19(3)36-28(29)11-9-25(35-27(28)20(4)34-26)15-23(31)14-21-10-12-32-18(21)2/h18-22,24-27,30H,1,5-16,29H2,2-4H3/t18-,19?,20?,21?,22?,24?,25?,26?,27?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 509.68 g/mol, XLogP of 3.42, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174243510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).