4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol

C18H25ClO — CID 624098

IUPAC4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol
SMILESCC1(C)CC2(C)CC(C)(C1)C(C)(O)c1ccc(Cl)cc12
InChIInChI=1S/C18H25ClO/c1-15(2)9-16(3)11-17(4,10-15)18(5,20)13-7-6-12(19)8-14(13)16/h6-8,20H,9-11H2,1-5H3
InChIKeyKIXLGLPDAVCLKF-UHFFFAOYSA-N
MW292.85 g/mol
LogP5.04
Rot. Bonds

About 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol

4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol (PubChem CID 624098) has the molecular formula C18H25ClO and a molecular weight of 292.85 g/mol. Its IUPAC name is 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol.

Molecular Properties

Compound Name4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol
PubChem CID624098
Molecular FormulaC18H25ClO
Molecular Weight292.85 g/mol
Exact Mass292.16
IUPAC Name4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol
SMILESCC1(C)CC2(C)CC(C)(C1)C(C)(O)c1ccc(Cl)cc12
InChIInChI=1S/C18H25ClO/c1-15(2)9-16(3)11-17(4,10-15)18(5,20)13-7-6-12(19)8-14(13)16/h6-8,20H,9-11H2,1-5H3
InChIKeyKIXLGLPDAVCLKF-UHFFFAOYSA-N
XLogP5.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.85
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol?
The IUPAC name of 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol (CID 624098) is 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol.
What is the SMILES notation for 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol?
The canonical SMILES for 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol is CC1(C)CC2(C)CC(C)(C1)C(C)(O)c1ccc(Cl)cc12.
What is the InChIKey of 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol?
The InChIKey is KIXLGLPDAVCLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClO/c1-15(2)9-16(3)11-17(4,10-15)18(5,20)13-7-6-12(19)8-14(13)16/h6-8,20H,9-11H2,1-5H3.
What are the key properties of 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol?
4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol has a molecular weight of 292.85 g/mol, XLogP of 5.04, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,8,9,11,11-pentamethyltricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-8-ol is sourced from PubChem (CID 624098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).