19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

C31H48O3 — CID 72817508

About 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol (PubChem CID 72817508) has the molecular formula C31H48O3 and a molecular weight of 468.72 g/mol. Its IUPAC name is 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol.

Molecular Properties

• Compound Name: 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
• PubChem CID: 72817508
• Molecular Formula: C31H48O3
• Molecular Weight: 468.72 g/mol
• Exact Mass: 468.36
• IUPAC Name: 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol
• SMILES: C=C(C)C=CCC(C)C1CCC2(C)C3C=CC45OC(OC)C3(CCC12C)C4CCC(O)C5(C)C
• InChI: InChI=1S/C31H48O3/c1-20(2)10-9-11-21(3)22-14-16-29(7)23-15-17-31-24(12-13-25(32)27(31,4)5)30(23,26(33-8)34-31)19-18-28(22,29)6/h9-10,15,17,21-26,32H,1,11-14,16,18-19H2,2-8H3
• InChIKey: WCMMZXFPTXDTOT-UHFFFAOYSA-N
• XLogP: 7.07
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.72
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol?

The IUPAC name of 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol (CID 72817508) is 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol.

What is the SMILES notation for 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol?

The canonical SMILES for 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol is C=C(C)C=CCC(C)C1CCC2(C)C3C=CC45OC(OC)C3(CCC12C)C4CCC(O)C5(C)C.

What is the InChIKey of 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol?

The InChIKey is WCMMZXFPTXDTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O3/c1-20(2)10-9-11-21(3)22-14-16-29(7)23-15-17-31-24(12-13-25(32)27(31,4)5)30(23,26(33-8)34-31)19-18-28(22,29)6/h9-10,15,17,21-26,32H,1,11-14,16,18-19H2,2-8H3.

What are the key properties of 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol?

19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol has a molecular weight of 468.72 g/mol, XLogP of 7.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-methoxy-5,9,17,17-tetramethyl-8-(6-methylhepta-4,6-dien-2-yl)-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol is sourced from PubChem (CID 72817508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).