(3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

C15H22O3 — CID 10890333

IUPAC(3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCC1=CC[C@@]2(C)C(=C(C)C(=O)[C@H](O)[C@@H]2C)[C@H](O)C1
InChIInChI=1S/C15H22O3/c1-8-5-6-15(4)10(3)14(18)13(17)9(2)12(15)11(16)7-8/h5,10-11,14,16,18H,6-7H2,1-4H3/t10-,11+,14+,15+/m0/s1
InChIKeySTLDUPLKJSWMBL-RBDSIQFVSA-N
MW250.34 g/mol
LogP1.99
Rot. Bonds

About (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one

(3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (PubChem CID 10890333) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.

Molecular Properties

Compound Name(3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
PubChem CID10890333
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
SMILESCC1=CC[C@@]2(C)C(=C(C)C(=O)[C@H](O)[C@@H]2C)[C@H](O)C1
InChIInChI=1S/C15H22O3/c1-8-5-6-15(4)10(3)14(18)13(17)9(2)12(15)11(16)7-8/h5,10-11,14,16,18H,6-7H2,1-4H3/t10-,11+,14+,15+/m0/s1
InChIKeySTLDUPLKJSWMBL-RBDSIQFVSA-N
XLogP1.99
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The IUPAC name of (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one (CID 10890333) is (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one.
What is the SMILES notation for (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The canonical SMILES for (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is CC1=CC[C@@]2(C)C(=C(C)C(=O)[C@H](O)[C@@H]2C)[C@H](O)C1.
What is the InChIKey of (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
The InChIKey is STLDUPLKJSWMBL-RBDSIQFVSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-5-6-15(4)10(3)14(18)13(17)9(2)12(15)11(16)7-8/h5,10-11,14,16,18H,6-7H2,1-4H3/t10-,11+,14+,15+/m0/s1.
What are the key properties of (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one?
(3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one has a molecular weight of 250.34 g/mol, XLogP of 1.99, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,4aR,9R)-3,9-dihydroxy-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one is sourced from PubChem (CID 10890333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).