(4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol

C15H24O3 — CID 73353712

IUPAC(4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol
SMILESC/C1=C/C2=CC(C)(C)C[C@@]2(OO)[C@H](C)CC[C@@H]1O
InChIInChI=1S/C15H24O3/c1-10-7-12-8-14(3,4)9-15(12,18-17)11(2)5-6-13(10)16/h7-8,11,13,16-17H,5-6,9H2,1-4H3/b10-7-/t11-,13+,15-/m1/s1
InChIKeyJXXGQPLNOPZHMH-SJWPCMHLSA-N
MW252.35 g/mol
LogP3.31
Rot. Bonds1

About (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol

(4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol (PubChem CID 73353712) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol.

Molecular Properties

Compound Name(4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol
PubChem CID73353712
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol
SMILESC/C1=C/C2=CC(C)(C)C[C@@]2(OO)[C@H](C)CC[C@@H]1O
InChIInChI=1S/C15H24O3/c1-10-7-12-8-14(3,4)9-15(12,18-17)11(2)5-6-13(10)16/h7-8,11,13,16-17H,5-6,9H2,1-4H3/b10-7-/t11-,13+,15-/m1/s1
InChIKeyJXXGQPLNOPZHMH-SJWPCMHLSA-N
XLogP3.31
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol?
The IUPAC name of (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol (CID 73353712) is (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol.
What is the SMILES notation for (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol?
The canonical SMILES for (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol is C/C1=C/C2=CC(C)(C)C[C@@]2(OO)[C@H](C)CC[C@@H]1O.
What is the InChIKey of (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol?
The InChIKey is JXXGQPLNOPZHMH-SJWPCMHLSA-N. The full InChI is InChI=1S/C15H24O3/c1-10-7-12-8-14(3,4)9-15(12,18-17)11(2)5-6-13(10)16/h7-8,11,13,16-17H,5-6,9H2,1-4H3/b10-7-/t11-,13+,15-/m1/s1.
What are the key properties of (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol?
(4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol has a molecular weight of 252.35 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6S,9R,9aR)-9a-hydroperoxy-2,2,5,9-tetramethyl-6,7,8,9-tetrahydro-1H-cyclopenta[8]annulen-6-ol is sourced from PubChem (CID 73353712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).