methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate

C28H46O3 — CID 134916419

IUPACmethyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(C=O)=CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C28H46O3/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21(18-29)27(4,17-15-26(30)31-6)25(22)14-16-28(23,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t20-,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyIWXGNPNITSLYOW-CLZLZETHSA-N
MW430.67 g/mol
LogP7.00
Rot. Bonds9

About methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate

methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate (PubChem CID 134916419) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
PubChem CID134916419
Molecular FormulaC28H46O3
Molecular Weight430.67 g/mol
Exact Mass430.34
IUPAC Namemethyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate
SMILESCOC(=O)CC[C@@]1(C)C(C=O)=CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21
InChIInChI=1S/C28H46O3/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21(18-29)27(4,17-15-26(30)31-6)25(22)14-16-28(23,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t20-,22+,23-,24+,25+,27+,28-/m1/s1
InChIKeyIWXGNPNITSLYOW-CLZLZETHSA-N
XLogP7.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.67
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate?
The IUPAC name of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate (CID 134916419) is methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate?
The canonical SMILES for methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate is COC(=O)CC[C@@]1(C)C(C=O)=CC[C@H]2[C@@H]3CC[C@H]([C@H](C)CCCC(C)C)[C@@]3(C)CC[C@@H]21.
What is the InChIKey of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate?
The InChIKey is IWXGNPNITSLYOW-CLZLZETHSA-N. The full InChI is InChI=1S/C28H46O3/c1-19(2)8-7-9-20(3)23-12-13-24-22-11-10-21(18-29)27(4,17-15-26(30)31-6)25(22)14-16-28(23,24)5/h10,18-20,22-25H,7-9,11-17H2,1-6H3/t20-,22+,23-,24+,25+,27+,28-/m1/s1.
What are the key properties of methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate?
methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate has a molecular weight of 430.67 g/mol, XLogP of 7.00, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R,3aR,5aS,6R,9aS,9bS)-7-formyl-3a,6-dimethyl-3-[(2R)-6-methylheptan-2-yl]-2,3,4,5,5a,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoate is sourced from PubChem (CID 134916419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).