1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one

C20H32O4 — CID 162847899

IUPAC1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one
SMILESC=C1CCC[C@]2(C)C[C@H](O)[C@]3(O)O[C@]12C[C@]3(C)CCC(=O)C(C)C
InChIInChI=1S/C20H32O4/c1-13(2)15(21)8-10-18(5)12-19-14(3)7-6-9-17(19,4)11-16(22)20(18,23)24-19/h13,16,22-23H,3,6-12H2,1-2,4-5H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyPXEKVOBSMMMKPX-YHDCXSKOSA-N
MW336.47 g/mol
LogP3.36
Rot. Bonds4

About 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one

1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one (PubChem CID 162847899) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one.

Molecular Properties

Compound Name1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one
PubChem CID162847899
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one
SMILESC=C1CCC[C@]2(C)C[C@H](O)[C@]3(O)O[C@]12C[C@]3(C)CCC(=O)C(C)C
InChIInChI=1S/C20H32O4/c1-13(2)15(21)8-10-18(5)12-19-14(3)7-6-9-17(19,4)11-16(22)20(18,23)24-19/h13,16,22-23H,3,6-12H2,1-2,4-5H3/t16-,17+,18-,19+,20-/m0/s1
InChIKeyPXEKVOBSMMMKPX-YHDCXSKOSA-N
XLogP3.36
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one?
The IUPAC name of 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one (CID 162847899) is 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one.
What is the SMILES notation for 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one?
The canonical SMILES for 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one is C=C1CCC[C@]2(C)C[C@H](O)[C@]3(O)O[C@]12C[C@]3(C)CCC(=O)C(C)C.
What is the InChIKey of 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one?
The InChIKey is PXEKVOBSMMMKPX-YHDCXSKOSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)15(21)8-10-18(5)12-19-14(3)7-6-9-17(19,4)11-16(22)20(18,23)24-19/h13,16,22-23H,3,6-12H2,1-2,4-5H3/t16-,17+,18-,19+,20-/m0/s1.
What are the key properties of 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one?
1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one has a molecular weight of 336.47 g/mol, XLogP of 3.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,6R,8S,9R,10S)-8,9-dihydroxy-6,10-dimethyl-2-methylidene-12-oxatricyclo[7.2.1.01,6]dodecan-10-yl]-4-methylpentan-3-one is sourced from PubChem (CID 162847899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).