(1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one

C14H20O3 — CID 139585996

IUPAC(1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one
SMILESC[C@@]12C[C@@H](O)C[C@]1(C)[C@@H]1C[C@H]2C(CO)=CC1=O
InChIInChI=1S/C14H20O3/c1-13-5-9(16)6-14(13,2)11-4-10(13)8(7-15)3-12(11)17/h3,9-11,15-16H,4-7H2,1-2H3/t9-,10+,11-,13+,14-/m1/s1
InChIKeyPKKKBFDTUPEZHH-QJRXBVQLSA-N
MW236.31 g/mol
LogP1.29
Rot. Bonds1

About (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one

(1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one (PubChem CID 139585996) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one.

Molecular Properties

Compound Name(1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one
PubChem CID139585996
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name(1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one
SMILESC[C@@]12C[C@@H](O)C[C@]1(C)[C@@H]1C[C@H]2C(CO)=CC1=O
InChIInChI=1S/C14H20O3/c1-13-5-9(16)6-14(13,2)11-4-10(13)8(7-15)3-12(11)17/h3,9-11,15-16H,4-7H2,1-2H3/t9-,10+,11-,13+,14-/m1/s1
InChIKeyPKKKBFDTUPEZHH-QJRXBVQLSA-N
XLogP1.29
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one?
The IUPAC name of (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one (CID 139585996) is (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one.
What is the SMILES notation for (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one?
The canonical SMILES for (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one is C[C@@]12C[C@@H](O)C[C@]1(C)[C@@H]1C[C@H]2C(CO)=CC1=O.
What is the InChIKey of (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one?
The InChIKey is PKKKBFDTUPEZHH-QJRXBVQLSA-N. The full InChI is InChI=1S/C14H20O3/c1-13-5-9(16)6-14(13,2)11-4-10(13)8(7-15)3-12(11)17/h3,9-11,15-16H,4-7H2,1-2H3/t9-,10+,11-,13+,14-/m1/s1.
What are the key properties of (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one?
(1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one has a molecular weight of 236.31 g/mol, XLogP of 1.29, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,7S)-4-hydroxy-10-(hydroxymethyl)-2,6-dimethyltricyclo[5.3.1.02,6]undec-9-en-8-one is sourced from PubChem (CID 139585996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).