(1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one

C20H30O2 — CID 25223317

IUPAC(1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
SMILESC[C@@H]1C=CC(=O)[C@@]2(C)CC[C@@H]3[C@H]4C(C)(C)C[C@H](O)[C@@]4(C)C[C@@]132
InChIInChI=1S/C20H30O2/c1-12-6-7-14(21)19(5)9-8-13-16-17(2,3)10-15(22)18(16,4)11-20(12,13)19/h6-7,12-13,15-16,22H,8-11H2,1-5H3/t12-,13-,15+,16+,18-,19-,20-/m1/s1
InChIKeyIVILGQFEEVXKDO-QGKRQCMOSA-N
MW302.46 g/mol
LogP3.98
Rot. Bonds

About (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one

(1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one (PubChem CID 25223317) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one.

Molecular Properties

Compound Name(1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
PubChem CID25223317
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
SMILESC[C@@H]1C=CC(=O)[C@@]2(C)CC[C@@H]3[C@H]4C(C)(C)C[C@H](O)[C@@]4(C)C[C@@]132
InChIInChI=1S/C20H30O2/c1-12-6-7-14(21)19(5)9-8-13-16-17(2,3)10-15(22)18(16,4)11-20(12,13)19/h6-7,12-13,15-16,22H,8-11H2,1-5H3/t12-,13-,15+,16+,18-,19-,20-/m1/s1
InChIKeyIVILGQFEEVXKDO-QGKRQCMOSA-N
XLogP3.98
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 ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The IUPAC name of (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one (CID 25223317) is (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one.
What is the SMILES notation for (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The canonical SMILES for (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one is C[C@@H]1C=CC(=O)[C@@]2(C)CC[C@@H]3[C@H]4C(C)(C)C[C@H](O)[C@@]4(C)C[C@@]132.
What is the InChIKey of (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The InChIKey is IVILGQFEEVXKDO-QGKRQCMOSA-N. The full InChI is InChI=1S/C20H30O2/c1-12-6-7-14(21)19(5)9-8-13-16-17(2,3)10-15(22)18(16,4)11-20(12,13)19/h6-7,12-13,15-16,22H,8-11H2,1-5H3/t12-,13-,15+,16+,18-,19-,20-/m1/s1.
What are the key properties of (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
(1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one has a molecular weight of 302.46 g/mol, XLogP of 3.98, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,9R,10S,13S,14S)-13-hydroxy-2,6,11,11,14-pentamethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one is sourced from PubChem (CID 25223317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).