(1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one

C20H30O2 — CID 163036768

IUPAC(1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one
SMILESC=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)C2=O
InChIInChI=1S/C20H30O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h12,15,17,19,22H,2,5-11H2,1,3-4H3/t12-,15-,17+,19-,20-/m0/s1
InChIKeyVXHXPUWLVSAWNZ-SGAUTPTISA-N
MW302.46 g/mol
LogP4.44
Rot. Bonds

About (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one

(1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one (PubChem CID 163036768) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one.

Molecular Properties

Compound Name(1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one
PubChem CID163036768
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one
SMILESC=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)C2=O
InChIInChI=1S/C20H30O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h12,15,17,19,22H,2,5-11H2,1,3-4H3/t12-,15-,17+,19-,20-/m0/s1
InChIKeyVXHXPUWLVSAWNZ-SGAUTPTISA-N
XLogP4.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one?
The IUPAC name of (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one (CID 163036768) is (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one.
What is the SMILES notation for (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one?
The canonical SMILES for (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one is C=C1CCC[C@H](C)CCC2=C(C)[C@@H]3[C@H]1CC[C@]3(C)[C@@H](O)C2=O.
What is the InChIKey of (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one?
The InChIKey is VXHXPUWLVSAWNZ-SGAUTPTISA-N. The full InChI is InChI=1S/C20H30O2/c1-12-6-5-7-13(2)15-10-11-20(4)17(15)14(3)16(9-8-12)18(21)19(20)22/h12,15,17,19,22H,2,5-11H2,1,3-4H3/t12-,15-,17+,19-,20-/m0/s1.
What are the key properties of (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one?
(1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one has a molecular weight of 302.46 g/mol, XLogP of 4.44, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,11R,12S,15S)-11-hydroxy-6,12,16-trimethyl-2-methylidenetricyclo[7.5.2.012,15]hexadec-9(16)-en-10-one is sourced from PubChem (CID 163036768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).