(3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

C16H26O4 — CID 102128883

IUPAC(3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)9-8-10(17)20-16(9,4)13(19)11(18)12(14)15/h9,11-13,18-19H,5-8H2,1-4H3/t9-,11-,12+,13+,15-,16+/m1/s1
InChIKeySRKDUNRNENAEJS-QJCXCHQMSA-N
MW282.38 g/mol
LogP1.88
Rot. Bonds

About (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one

(3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (PubChem CID 102128883) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
PubChem CID102128883
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Name(3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
SMILESCC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)[C@@H](O)[C@H](O)[C@@H]12
InChIInChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)9-8-10(17)20-16(9,4)13(19)11(18)12(14)15/h9,11-13,18-19H,5-8H2,1-4H3/t9-,11-,12+,13+,15-,16+/m1/s1
InChIKeySRKDUNRNENAEJS-QJCXCHQMSA-N
XLogP1.88
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (CID 102128883) is (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.
What is the SMILES notation for (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is CC1(C)CCC[C@]2(C)[C@H]3CC(=O)O[C@]3(C)[C@@H](O)[C@H](O)[C@@H]12.
What is the InChIKey of (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is SRKDUNRNENAEJS-QJCXCHQMSA-N. The full InChI is InChI=1S/C16H26O4/c1-14(2)6-5-7-15(3)9-8-10(17)20-16(9,4)13(19)11(18)12(14)15/h9,11-13,18-19H,5-8H2,1-4H3/t9-,11-,12+,13+,15-,16+/m1/s1.
What are the key properties of (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
(3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 282.38 g/mol, XLogP of 1.88, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,5aS,9aS,9bR)-4,5-dihydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 102128883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).