(3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

C18H20O3 — CID 71574330

IUPAC(3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC#CCOc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C18H20O3/c1-5-8-20-15-9-10(2)13-6-7-14-11(3)18(19)21-17(14)16(13)12(15)4/h1,9,11,14,17H,6-8H2,2-4H3/t11-,14-,17+/m0/s1
InChIKeyGCCPSHOVOLBXJO-PZSREKOKSA-N
MW284.36 g/mol
LogP3.11
Rot. Bonds2

About (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one

(3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (PubChem CID 71574330) has the molecular formula C18H20O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.

Molecular Properties

Compound Name(3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
PubChem CID71574330
Molecular FormulaC18H20O3
Molecular Weight284.36 g/mol
Exact Mass284.14
IUPAC Name(3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one
SMILESC#CCOc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C18H20O3/c1-5-8-20-15-9-10(2)13-6-7-14-11(3)18(19)21-17(14)16(13)12(15)4/h1,9,11,14,17H,6-8H2,2-4H3/t11-,14-,17+/m0/s1
InChIKeyGCCPSHOVOLBXJO-PZSREKOKSA-N
XLogP3.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The IUPAC name of (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one (CID 71574330) is (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one.
What is the SMILES notation for (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The canonical SMILES for (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is C#CCOc1cc(C)c2c(c1C)[C@@H]1OC(=O)[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
The InChIKey is GCCPSHOVOLBXJO-PZSREKOKSA-N. The full InChI is InChI=1S/C18H20O3/c1-5-8-20-15-9-10(2)13-6-7-14-11(3)18(19)21-17(14)16(13)12(15)4/h1,9,11,14,17H,6-8H2,2-4H3/t11-,14-,17+/m0/s1.
What are the key properties of (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one?
(3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one has a molecular weight of 284.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aS,9bR)-3,6,9-trimethyl-8-prop-2-ynoxy-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2-one is sourced from PubChem (CID 71574330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).