(1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one

C20H30O3 — CID 156580953

IUPAC(1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[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(CO)(CO)CC[C@]4(C)C[C@]132
InChIInChI=1S/C20H30O3/c1-13-4-5-15(23)18(3)7-6-14-16-17(2,10-20(13,14)18)8-9-19(16,11-21)12-22/h4-5,13-14,16,21-22H,6-12H2,1-3H3/t13-,14-,16-,17+,18-,20-/m0/s1
InChIKeyRHDODNHESMVVDB-IGNBPQAWSA-N
MW318.46 g/mol
LogP2.96
Rot. Bonds2

About (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one

(1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one (PubChem CID 156580953) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one.

Molecular Properties

Compound Name(1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one
PubChem CID156580953
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[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(CO)(CO)CC[C@]4(C)C[C@]132
InChIInChI=1S/C20H30O3/c1-13-4-5-15(23)18(3)7-6-14-16-17(2,10-20(13,14)18)8-9-19(16,11-21)12-22/h4-5,13-14,16,21-22H,6-12H2,1-3H3/t13-,14-,16-,17+,18-,20-/m0/s1
InChIKeyRHDODNHESMVVDB-IGNBPQAWSA-N
XLogP2.96
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[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 (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The IUPAC name of (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one (CID 156580953) is (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one.
What is the SMILES notation for (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The canonical SMILES for (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[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(CO)(CO)CC[C@]4(C)C[C@]132.
What is the InChIKey of (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
The InChIKey is RHDODNHESMVVDB-IGNBPQAWSA-N. The full InChI is InChI=1S/C20H30O3/c1-13-4-5-15(23)18(3)7-6-14-16-17(2,10-20(13,14)18)8-9-19(16,11-21)12-22/h4-5,13-14,16,21-22H,6-12H2,1-3H3/t13-,14-,16-,17+,18-,20-/m0/s1.
What are the key properties of (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one?
(1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one has a molecular weight of 318.46 g/mol, XLogP of 2.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,9S,10S,14R)-11,11-bis(hydroxymethyl)-2,6,14-trimethyltetracyclo[7.6.0.01,6.010,14]pentadec-3-en-5-one is sourced from PubChem (CID 156580953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).