(3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol

C19H30O3 — CID 156580746

IUPAC(3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol
SMILESC[C@@]12CCO[C@H]1C1=CC[C@H]3[C@](C)(O)[C@H](O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O3/c1-17-8-6-13-12(16(17)22-11-10-17)4-5-14-18(13,2)9-7-15(20)19(14,3)21/h4,13-16,20-21H,5-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19-/m0/s1
InChIKeyQVZQBCOULZLZGA-AGMWBROTSA-N
MW306.45 g/mol
LogP3.05
Rot. Bonds

About (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol

(3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol (PubChem CID 156580746) has the molecular formula C19H30O3 and a molecular weight of 306.45 g/mol. Its IUPAC name is (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol.

Molecular Properties

Compound Name(3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol
PubChem CID156580746
Molecular FormulaC19H30O3
Molecular Weight306.45 g/mol
Exact Mass306.22
IUPAC Name(3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol
SMILESC[C@@]12CCO[C@H]1C1=CC[C@H]3[C@](C)(O)[C@H](O)CC[C@]3(C)[C@H]1CC2
InChIInChI=1S/C19H30O3/c1-17-8-6-13-12(16(17)22-11-10-17)4-5-14-18(13,2)9-7-15(20)19(14,3)21/h4,13-16,20-21H,5-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19-/m0/s1
InChIKeyQVZQBCOULZLZGA-AGMWBROTSA-N
XLogP3.05
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.45
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol?
The IUPAC name of (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol (CID 156580746) is (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol.
What is the SMILES notation for (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol?
The canonical SMILES for (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol is C[C@@]12CCO[C@H]1C1=CC[C@H]3[C@](C)(O)[C@H](O)CC[C@]3(C)[C@H]1CC2.
What is the InChIKey of (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol?
The InChIKey is QVZQBCOULZLZGA-AGMWBROTSA-N. The full InChI is InChI=1S/C19H30O3/c1-17-8-6-13-12(16(17)22-11-10-17)4-5-14-18(13,2)9-7-15(20)19(14,3)21/h4,13-16,20-21H,5-11H2,1-3H3/t13-,14+,15+,16-,17+,18+,19-/m0/s1.
What are the key properties of (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol?
(3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol has a molecular weight of 306.45 g/mol, XLogP of 3.05, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,6S,7R,9aR,9bR,11aR)-6,9a,11a-trimethyl-2,3a,5,5a,7,8,9,9b,10,11-decahydro-1H-naphtho[1,2-g][1]benzofuran-6,7-diol is sourced from PubChem (CID 156580746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).