(3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran

C19H30O — CID 57049203

IUPAC(3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran
SMILESCC1CC2=CCCC[C@]2(C)[C@@H]2CC[C@]3(C)COC[C@H]3[C@H]12
InChIInChI=1S/C19H30O/c1-13-10-14-6-4-5-8-19(14,3)15-7-9-18(2)12-20-11-16(18)17(13)15/h6,13,15-17H,4-5,7-12H2,1-3H3/t13?,15-,16+,17-,18-,19+/m1/s1
InChIKeyJHCKODMIACRTQX-CTWIWCJPSA-N
MW274.45 g/mol
LogP4.82
Rot. Bonds

About (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran

(3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran (PubChem CID 57049203) has the molecular formula C19H30O and a molecular weight of 274.45 g/mol. Its IUPAC name is (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran.

Molecular Properties

Compound Name(3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran
PubChem CID57049203
Molecular FormulaC19H30O
Molecular Weight274.45 g/mol
Exact Mass274.23
IUPAC Name(3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran
SMILESCC1CC2=CCCC[C@]2(C)[C@@H]2CC[C@]3(C)COC[C@H]3[C@H]12
InChIInChI=1S/C19H30O/c1-13-10-14-6-4-5-8-19(14,3)15-7-9-18(2)12-20-11-16(18)17(13)15/h6,13,15-17H,4-5,7-12H2,1-3H3/t13?,15-,16+,17-,18-,19+/m1/s1
InChIKeyJHCKODMIACRTQX-CTWIWCJPSA-N
XLogP4.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran?
The IUPAC name of (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran (CID 57049203) is (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran.
What is the SMILES notation for (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran?
The canonical SMILES for (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran is CC1CC2=CCCC[C@]2(C)[C@@H]2CC[C@]3(C)COC[C@H]3[C@H]12.
What is the InChIKey of (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran?
The InChIKey is JHCKODMIACRTQX-CTWIWCJPSA-N. The full InChI is InChI=1S/C19H30O/c1-13-10-14-6-4-5-8-19(14,3)15-7-9-18(2)12-20-11-16(18)17(13)15/h6,13,15-17H,4-5,7-12H2,1-3H3/t13?,15-,16+,17-,18-,19+/m1/s1.
What are the key properties of (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran?
(3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran has a molecular weight of 274.45 g/mol, XLogP of 4.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,3bR,9aR,9bR,11aS)-4,9a,11a-trimethyl-1,3,3a,3b,4,5,7,8,9,9b,10,11-dodecahydronaphtho[2,1-e][2]benzofuran is sourced from PubChem (CID 57049203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).