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

C28H44O3 — CID 162977491

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

(1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (PubChem CID 162977491) has the molecular formula C28H44O3 and a molecular weight of 428.66 g/mol. Its IUPAC name is (1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.

Molecular Properties

• Compound Name: (1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
• PubChem CID: 162977491
• Molecular Formula: C28H44O3
• Molecular Weight: 428.66 g/mol
• Exact Mass: 428.33
• IUPAC Name: (1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
• SMILES: CC(C)[C@@H](C)/C=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/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7-/t19-,20-,21-,22+,23+,24+,25+,26+,27-,28+/m0/s1
• InChIKey: VXOZCESVZIRHCJ-VVBAYNKBSA-N
• XLogP: 6.47
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.66
LogP ≤ 5	6.47
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 (1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The IUPAC name of (1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol (CID 162977491) is (1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol.

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

The canonical SMILES for (1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is CC(C)[C@@H](C)/C=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 (1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol?

The InChIKey is VXOZCESVZIRHCJ-VVBAYNKBSA-N. The full InChI is InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h7-8,15-16,18-24,29H,9-14,17H2,1-6H3/b8-7-/t19-,20-,21-,22+,23+,24+,25+,26+,27-,28+/m0/s1.

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

(1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol has a molecular weight of 428.66 g/mol, XLogP of 6.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,5R,6R,9R,10R,13S,15R)-5-[(Z,2S,5R)-5,6-dimethylhept-3-en-2-yl]-6,10-dimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol is sourced from PubChem (CID 162977491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).