(4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol

C15H22O3 — CID 50936992

IUPAC(4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol
SMILESCc1coc2c1[C@@H](O)[C@@]1(C)C(CC[C@H](O)[C@@H]1C)C2
InChIInChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3/t9-,10?,11-,14+,15+/m0/s1
InChIKeyJWKRZHJQYDUUNQ-GJGDVDLFSA-N
MW250.34 g/mol
LogP2.59
Rot. Bonds

About (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol

(4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol (PubChem CID 50936992) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol.

Molecular Properties

Compound Name(4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol
PubChem CID50936992
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol
SMILESCc1coc2c1[C@@H](O)[C@@]1(C)C(CC[C@H](O)[C@@H]1C)C2
InChIInChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3/t9-,10?,11-,14+,15+/m0/s1
InChIKeyJWKRZHJQYDUUNQ-GJGDVDLFSA-N
XLogP2.59
TPSA53.60 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 ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol?
The IUPAC name of (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol (CID 50936992) is (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol.
What is the SMILES notation for (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol?
The canonical SMILES for (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol is Cc1coc2c1[C@@H](O)[C@@]1(C)C(CC[C@H](O)[C@@H]1C)C2.
What is the InChIKey of (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol?
The InChIKey is JWKRZHJQYDUUNQ-GJGDVDLFSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-7-18-12-6-10-4-5-11(16)9(2)15(10,3)14(17)13(8)12/h7,9-11,14,16-17H,4-6H2,1-3H3/t9-,10?,11-,14+,15+/m0/s1.
What are the key properties of (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol?
(4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol has a molecular weight of 250.34 g/mol, XLogP of 2.59, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,5R,6S)-3,4a,5-trimethyl-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4,6-diol is sourced from PubChem (CID 50936992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).