(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

C27H42O3 — CID 162870815

About (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol

(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (PubChem CID 162870815) has the molecular formula C27H42O3 and a molecular weight of 414.63 g/mol. Its IUPAC name is (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.

Molecular Properties

• Compound Name: (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
• PubChem CID: 162870815
• Molecular Formula: C27H42O3
• Molecular Weight: 414.63 g/mol
• Exact Mass: 414.31
• IUPAC Name: (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
• SMILES: CC(C)CC=C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3
• InChI: InChI=1S/C27H42O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h6,8,15-16,18-23,28H,7,9-14,17H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1
• InChIKey: WISOACODKWCRQK-MEKQHADNSA-N
• XLogP: 6.23
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.63
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The IUPAC name of (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (CID 162870815) is (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.

What is the SMILES notation for (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The canonical SMILES for (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is CC(C)CC=C[C@@H](C)[C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@]23C=C[C@]2(C[C@@H](O)CC[C@]12C)OO3.

What is the InChIKey of (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The InChIKey is WISOACODKWCRQK-MEKQHADNSA-N. The full InChI is InChI=1S/C27H42O3/c1-18(2)7-6-8-19(3)21-9-10-22-24(21,4)13-12-23-25(5)14-11-20(28)17-26(25)15-16-27(22,23)30-29-26/h6,8,15-16,18-23,28H,7,9-14,17H2,1-5H3/t19-,20+,21-,22-,23-,24-,25-,26-,27+/m1/s1.

What are the key properties of (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

(1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol has a molecular weight of 414.63 g/mol, XLogP of 6.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,5R,6R,9R,10R,13S,15S)-6,10-dimethyl-5-[(2R)-6-methylhept-3-en-2-yl]-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is sourced from PubChem (CID 162870815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).