(1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol

C27H46O2 — CID 125030816

About (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol

(1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol (PubChem CID 125030816) has the molecular formula C27H46O2 and a molecular weight of 402.66 g/mol. Its IUPAC name is (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol.

Molecular Properties

• Compound Name: (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol
• PubChem CID: 125030816
• Molecular Formula: C27H46O2
• Molecular Weight: 402.66 g/mol
• Exact Mass: 402.35
• IUPAC Name: (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol
• SMILES: CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@]21C
• InChI: InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-14-27(28)16-24-23(29-24)15-26(27,5)22(19)12-13-25(20,21)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22-,23-,24+,25+,26-,27-/m1/s1
• InChIKey: JGCBUDSKGHJASF-UCSPKVETSA-N
• XLogP: 6.60
• TPSA: 32.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.66
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol?

The IUPAC name of (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol (CID 125030816) is (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol.

What is the SMILES notation for (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol?

The canonical SMILES for (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol is CC(C)CCC[C@@H](C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@@]4(O)C[C@@H]5O[C@@H]5C[C@]4(C)[C@@H]3CC[C@]21C.

What is the InChIKey of (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol?

The InChIKey is JGCBUDSKGHJASF-UCSPKVETSA-N. The full InChI is InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)20-9-10-21-19-11-14-27(28)16-24-23(29-24)15-26(27,5)22(19)12-13-25(20,21)4/h17-24,28H,6-16H2,1-5H3/t18-,19+,20+,21-,22-,23-,24+,25+,26-,27-/m1/s1.

What are the key properties of (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol?

(1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol has a molecular weight of 402.66 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R,6S,8R,11S,12R,15S,16S)-2,16-dimethyl-15-[(2R)-6-methylheptan-2-yl]-5-oxapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-8-ol is sourced from PubChem (CID 125030816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).