(3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one

C15H20O2 — CID 46186107

IUPAC(3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
SMILESCC1=CC=C[C@]2(C)CC[C@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h4-5,7,10-13H,6,8H2,1-3H3/t10-,11+,12+,13-,15+/m0/s1
InChIKeyRUZHVXNNTBRZPB-IHWVXMPCSA-N
MW232.32 g/mol
LogP3.10
Rot. Bonds

About (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one

(3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one (PubChem CID 46186107) has the molecular formula C15H20O2 and a molecular weight of 232.32 g/mol. Its IUPAC name is (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
PubChem CID46186107
Molecular FormulaC15H20O2
Molecular Weight232.32 g/mol
Exact Mass232.15
IUPAC Name(3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one
SMILESCC1=CC=C[C@]2(C)CC[C@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12
InChIInChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h4-5,7,10-13H,6,8H2,1-3H3/t10-,11+,12+,13-,15+/m0/s1
InChIKeyRUZHVXNNTBRZPB-IHWVXMPCSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one with MolForge

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Related Compounds

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CID 329302
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Encelin
CID 72540
Sesquiterpene lactone CP-1
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Nagilactone F
CID 181498
6-Hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 13895712
5a,9-dimethyl-3-methylidene-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-2-one
CID 3575
5,8a-dimethyl-3-methylidene-2H,3H,3aH,4H,6H,7H,8H,8aH,9H,9aH-naphtho(2,3-b)furan-2-one
CID 315677
Saussurea lactone
CID 556963
3,8a-Dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
CID 5104810
Tubiferin
CID 325139
(1S,9R,12S)-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
CID 46881219

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one (CID 46186107) is (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one is CC1=CC=C[C@]2(C)CC[C@H]3[C@H](OC(=O)[C@H]3C)[C@@H]12.
What is the InChIKey of (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one?
The InChIKey is RUZHVXNNTBRZPB-IHWVXMPCSA-N. The full InChI is InChI=1S/C15H20O2/c1-9-5-4-7-15(3)8-6-11-10(2)14(16)17-13(11)12(9)15/h4-5,7,10-13H,6,8H2,1-3H3/t10-,11+,12+,13-,15+/m0/s1.
What are the key properties of (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one?
(3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one has a molecular weight of 232.32 g/mol, XLogP of 3.10, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,5aS,9aS,9bS)-3,5a,9-trimethyl-3,3a,4,5,9a,9b-hexahydrobenzo[g][1]benzofuran-2-one is sourced from PubChem (CID 46186107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).