(9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol

C15H20O3 — CID 79837678

IUPAC(9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol
SMILESCC1COc2cc3c(cc2OC1)C(C)(C)C[C@@H]3O
InChIInChI=1S/C15H20O3/c1-9-7-17-13-4-10-11(5-14(13)18-8-9)15(2,3)6-12(10)16/h4-5,9,12,16H,6-8H2,1-3H3/t9?,12-/m0/s1
InChIKeyHOTPZJNIXJAZGV-ACGXKRRESA-N
MW248.32 g/mol
LogP2.81
Rot. Bonds

About (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol

(9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol (PubChem CID 79837678) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol.

Molecular Properties

Compound Name(9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol
PubChem CID79837678
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol
SMILESCC1COc2cc3c(cc2OC1)C(C)(C)C[C@@H]3O
InChIInChI=1S/C15H20O3/c1-9-7-17-13-4-10-11(5-14(13)18-8-9)15(2,3)6-12(10)16/h4-5,9,12,16H,6-8H2,1-3H3/t9?,12-/m0/s1
InChIKeyHOTPZJNIXJAZGV-ACGXKRRESA-N
XLogP2.81
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol?
The IUPAC name of (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol (CID 79837678) is (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol.
What is the SMILES notation for (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol?
The canonical SMILES for (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol is CC1COc2cc3c(cc2OC1)C(C)(C)C[C@@H]3O.
What is the InChIKey of (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol?
The InChIKey is HOTPZJNIXJAZGV-ACGXKRRESA-N. The full InChI is InChI=1S/C15H20O3/c1-9-7-17-13-4-10-11(5-14(13)18-8-9)15(2,3)6-12(10)16/h4-5,9,12,16H,6-8H2,1-3H3/t9?,12-/m0/s1.
What are the key properties of (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol?
(9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol has a molecular weight of 248.32 g/mol, XLogP of 2.81, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-3,7,7-trimethyl-3,4,8,9-tetrahydro-2H-cyclopenta[h][1,5]benzodioxepin-9-ol is sourced from PubChem (CID 79837678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).