6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one

C20H28O4 — CID 163105777

IUPAC6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one
SMILESC=C1C2CCC3(C(O)CC4C5(C)CCCC4(C(=O)OC5)C3C2)C1O
InChIInChI=1S/C20H28O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,10-24-17(19)23)13(19)9-15(20)21/h12-16,21-22H,1,3-10H2,2H3
InChIKeyRBBBGTLGABWVIR-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.43
Rot. Bonds

About 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one

6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one (PubChem CID 163105777) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one.

Molecular Properties

Compound Name6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one
PubChem CID163105777
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one
SMILESC=C1C2CCC3(C(O)CC4C5(C)CCCC4(C(=O)OC5)C3C2)C1O
InChIInChI=1S/C20H28O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,10-24-17(19)23)13(19)9-15(20)21/h12-16,21-22H,1,3-10H2,2H3
InChIKeyRBBBGTLGABWVIR-UHFFFAOYSA-N
XLogP2.43
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one?
The IUPAC name of 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one (CID 163105777) is 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one.
What is the SMILES notation for 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one?
The canonical SMILES for 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one is C=C1C2CCC3(C(O)CC4C5(C)CCCC4(C(=O)OC5)C3C2)C1O.
What is the InChIKey of 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one?
The InChIKey is RBBBGTLGABWVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O4/c1-11-12-4-7-20(16(11)22)14(8-12)19-6-3-5-18(2,10-24-17(19)23)13(19)9-15(20)21/h12-16,21-22H,1,3-10H2,2H3.
What are the key properties of 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one?
6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one has a molecular weight of 332.44 g/mol, XLogP of 2.43, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dihydroxy-11-methyl-5-methylidene-13-oxapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-14-one is sourced from PubChem (CID 163105777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).