[(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate

C34H48O11 — CID 146513209

IUPAC[(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate
SMILESCCCCC[C@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1OC(=O)OCC1(C)OC(=O)OC1C)OC(=O)CC
InChIInChI=1S/C34H48O11/c1-6-8-9-12-24(43-30(35)7-2)14-15-25-26-16-22-11-10-13-28(40-19-31(36)39-5)27(22)17-23(26)18-29(25)44-32(37)41-20-34(4)21(3)42-33(38)45-34/h10-11,13,21,23-26,29H,6-9,12,14-20H2,1-5H3/t21?,23-,24+,25+,26-,29+,34?/m0/s1
InChIKeyCXQOLDLTZBXYLI-KXCQINRZSA-N
MW632.75 g/mol
LogP6.11
Rot. Bonds15

About [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate

[(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate (PubChem CID 146513209) has the molecular formula C34H48O11 and a molecular weight of 632.75 g/mol. Its IUPAC name is [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate.

Molecular Properties

Compound Name[(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate
PubChem CID146513209
Molecular FormulaC34H48O11
Molecular Weight632.75 g/mol
Exact Mass632.32
IUPAC Name[(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate
SMILESCCCCC[C@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1OC(=O)OCC1(C)OC(=O)OC1C)OC(=O)CC
InChIInChI=1S/C34H48O11/c1-6-8-9-12-24(43-30(35)7-2)14-15-25-26-16-22-11-10-13-28(40-19-31(36)39-5)27(22)17-23(26)18-29(25)44-32(37)41-20-34(4)21(3)42-33(38)45-34/h10-11,13,21,23-26,29H,6-9,12,14-20H2,1-5H3/t21?,23-,24+,25+,26-,29+,34?/m0/s1
InChIKeyCXQOLDLTZBXYLI-KXCQINRZSA-N
XLogP6.11
TPSA132.89 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.75
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate?
The IUPAC name of [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate (CID 146513209) is [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate.
What is the SMILES notation for [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate?
The canonical SMILES for [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate is CCCCC[C@H](CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)OC)c3C[C@H]2C[C@H]1OC(=O)OCC1(C)OC(=O)OC1C)OC(=O)CC.
What is the InChIKey of [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate?
The InChIKey is CXQOLDLTZBXYLI-KXCQINRZSA-N. The full InChI is InChI=1S/C34H48O11/c1-6-8-9-12-24(43-30(35)7-2)14-15-25-26-16-22-11-10-13-28(40-19-31(36)39-5)27(22)17-23(26)18-29(25)44-32(37)41-20-34(4)21(3)42-33(38)45-34/h10-11,13,21,23-26,29H,6-9,12,14-20H2,1-5H3/t21?,23-,24+,25+,26-,29+,34?/m0/s1.
What are the key properties of [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate?
[(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate has a molecular weight of 632.75 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(1R,2R,3aS,9aS)-2-[(4,5-dimethyl-2-oxo-1,3-dioxolan-4-yl)methoxycarbonyloxy]-5-(2-methoxy-2-oxoethoxy)-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-1-yl]octan-3-yl] propanoate is sourced from PubChem (CID 146513209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).