(1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

C20H28O6 — CID 11726283

About (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one

(1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (PubChem CID 11726283) has the molecular formula C20H28O6 and a molecular weight of 364.44 g/mol. Its IUPAC name is (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.

Molecular Properties

• Compound Name: (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
• PubChem CID: 11726283
• Molecular Formula: C20H28O6
• Molecular Weight: 364.44 g/mol
• Exact Mass: 364.19
• IUPAC Name: (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one
• SMILES: C=C1C(=O)[C@]23[C@H](O)[C@H]1CC(O)[C@H]2[C@@]12CO[C@@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O
• InChI: InChI=1S/C20H28O6/c1-9-10-6-11(21)14-18-8-26-19(25,20(14,15(9)23)16(10)24)7-12(18)17(2,3)5-4-13(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11?,12+,13-,14-,16+,18-,19-,20-/m0/s1
• InChIKey: JJMJOWCQDNMKAF-BNTKAUIISA-N
• XLogP: 0.38
• TPSA: 107.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.44
LogP ≤ 5	0.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?

The IUPAC name of (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one (CID 11726283) is (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one.

What is the SMILES notation for (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?

The canonical SMILES for (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is C=C1C(=O)[C@]23[C@H](O)[C@H]1CC(O)[C@H]2[C@@]12CO[C@@]3(O)C[C@@H]1C(C)(C)CC[C@@H]2O.

What is the InChIKey of (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?

The InChIKey is JJMJOWCQDNMKAF-BNTKAUIISA-N. The full InChI is InChI=1S/C20H28O6/c1-9-10-6-11(21)14-18-8-26-19(25,20(14,15(9)23)16(10)24)7-12(18)17(2,3)5-4-13(18)22/h10-14,16,21-22,24-25H,1,4-8H2,2-3H3/t10-,11?,12+,13-,14-,16+,18-,19-,20-/m0/s1.

What are the key properties of (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one?

(1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one has a molecular weight of 364.44 g/mol, XLogP of 0.38, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S,8R,9S,11R,15S,18R)-3,9,15,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-7-one is sourced from PubChem (CID 11726283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).