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

C16H26O3 — CID 12990582

IUPAC(1R,3aR,5aS,9aS,9bS)-1-hydroxy-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]3[C@@H](O)C(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H26O3/c1-14(2)7-5-8-15(3)10(14)6-9-16(4)12(15)11(17)13(18)19-16/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,15-,16+/m0/s1
InChIKeyMEAOEQGYMUFKLE-DAEOAZLPSA-N
MW266.38 g/mol
LogP2.91
Rot. Bonds

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

(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (PubChem CID 12990582) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is (1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one.

Molecular Properties

Compound Name(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one
PubChem CID12990582
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name(1R,3aR,5aS,9aS,9bS)-1-hydroxy-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]3[C@@H](O)C(=O)O[C@]3(C)CC[C@@H]12
InChIInChI=1S/C16H26O3/c1-14(2)7-5-8-15(3)10(14)6-9-16(4)12(15)11(17)13(18)19-16/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,15-,16+/m0/s1
InChIKeyMEAOEQGYMUFKLE-DAEOAZLPSA-N
XLogP2.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3aR,5aS,9aS,9bS)-1-hydroxy-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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Related Compounds

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CID 159370591
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(6aR,12bS)-9,10-dihydroxy-4,4,6a,12b-tetramethyl-2,3,4a,5,6,12a-hexahydro-1H-benzo[a]xanthen-12-one
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(3R,3aR,7aR)-3-hydroxy-7a-methyl-3,3a,4,5,6,7-hexahydro-1-benzofuran-2-one
CID 23270776
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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The IUPAC name of (1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one (CID 12990582) is (1R,3aR,5aS,9aS,9bS)-1-hydroxy-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 (1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The canonical SMILES for (1R,3aR,5aS,9aS,9bS)-1-hydroxy-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]3[C@@H](O)C(=O)O[C@]3(C)CC[C@@H]12.
What is the InChIKey of (1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
The InChIKey is MEAOEQGYMUFKLE-DAEOAZLPSA-N. The full InChI is InChI=1S/C16H26O3/c1-14(2)7-5-8-15(3)10(14)6-9-16(4)12(15)11(17)13(18)19-16/h10-12,17H,5-9H2,1-4H3/t10-,11+,12+,15-,16+/m0/s1.
What are the key properties of (1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one?
(1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one has a molecular weight of 266.38 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,5aS,9aS,9bS)-1-hydroxy-3a,6,6,9a-tetramethyl-1,4,5,5a,7,8,9,9b-octahydrobenzo[e][1]benzofuran-2-one is sourced from PubChem (CID 12990582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).