6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid

About 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid

6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid (PubChem CID 78100741) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid.

Molecular Properties

Compound Name	6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid
PubChem CID	78100741
Molecular Formula	C31H44O6
Molecular Weight	512.69 g/mol
Exact Mass	512.31
IUPAC Name	6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid
SMILES	C=C1C(=O)OC2CC3C4(C)CCC(C(C)CCC=C(C)C(=O)O)C4(C)CCC34CC4(CCC(=O)OC)C12
InChI	InChI=1S/C31H44O6/c1-18(8-7-9-19(2)26(33)34)21-10-12-29(5)23-16-22-25(20(3)27(35)37-22)31(13-11-24(32)36-6)17-30(23,31)15-14-28(21,29)4/h9,18,21-23,25H,3,7-8,10-17H2,1-2,4-6H3,(H,33,34)
InChIKey	IRDNKZITKHPDAV-UHFFFAOYSA-N
XLogP	6.10
TPSA	89.90 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	8
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.69
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid?

The IUPAC name of 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid (CID 78100741) is 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid.

What is the SMILES notation for 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid?

The canonical SMILES for 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid is C=C1C(=O)OC2CC3C4(C)CCC(C(C)CCC=C(C)C(=O)O)C4(C)CCC34CC4(CCC(=O)OC)C12.

What is the InChIKey of 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid?

The InChIKey is IRDNKZITKHPDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O6/c1-18(8-7-9-19(2)26(33)34)21-10-12-29(5)23-16-22-25(20(3)27(35)37-22)31(13-11-24(32)36-6)17-30(23,31)15-14-28(21,29)4/h9,18,21-23,25H,3,7-8,10-17H2,1-2,4-6H3,(H,33,34).

What are the key properties of 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid?

6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid has a molecular weight of 512.69 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-(3-methoxy-3-oxopropyl)-11,15-dimethyl-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-14-yl]-2-methylhept-2-enoic acid is sourced from PubChem (CID 78100741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).