(1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol

C15H24O3 — CID 16723445

IUPAC(1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
SMILESC[C@H]1[C@H]2[C@@H](CCC3=C[C@H](O)C[C@H](C)[C@]32C)O[C@@H]1O
InChIInChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3/t8-,9-,11+,12+,13-,14-,15+/m0/s1
InChIKeyTTXJNGFMQRHAHH-NRYJOZJDSA-N
MW252.35 g/mol
LogP2.08
Rot. Bonds

About (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol

(1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol (PubChem CID 16723445) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol.

Molecular Properties

Compound Name(1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
PubChem CID16723445
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol
SMILESC[C@H]1[C@H]2[C@@H](CCC3=C[C@H](O)C[C@H](C)[C@]32C)O[C@@H]1O
InChIInChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3/t8-,9-,11+,12+,13-,14-,15+/m0/s1
InChIKeyTTXJNGFMQRHAHH-NRYJOZJDSA-N
XLogP2.08
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol?
The IUPAC name of (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol (CID 16723445) is (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol.
What is the SMILES notation for (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol?
The canonical SMILES for (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol is C[C@H]1[C@H]2[C@@H](CCC3=C[C@H](O)C[C@H](C)[C@]32C)O[C@@H]1O.
What is the InChIKey of (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol?
The InChIKey is TTXJNGFMQRHAHH-NRYJOZJDSA-N. The full InChI is InChI=1S/C15H24O3/c1-8-6-11(16)7-10-4-5-12-13(15(8,10)3)9(2)14(17)18-12/h7-9,11-14,16-17H,4-6H2,1-3H3/t8-,9-,11+,12+,13-,14-,15+/m0/s1.
What are the key properties of (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol?
(1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol has a molecular weight of 252.35 g/mol, XLogP of 2.08, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3aR,7R,9S,9aS,9bR)-1,9,9a-trimethyl-2,3a,4,5,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2,7-diol is sourced from PubChem (CID 16723445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).