(3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

C9H14O3 — CID 130892052

IUPAC(3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1[C@H]2COC(=O)[C@H]2CC[C@H]1O
InChIInChI=1S/C9H14O3/c1-5-7-4-12-9(11)6(7)2-3-8(5)10/h5-8,10H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1
InChIKeyJZYZEILVTIQLNB-RULNZFCNSA-N
MW170.21 g/mol
LogP0.57
Rot. Bonds

About (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one

(3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (PubChem CID 130892052) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
PubChem CID130892052
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name(3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one
SMILESC[C@H]1[C@H]2COC(=O)[C@H]2CC[C@H]1O
InChIInChI=1S/C9H14O3/c1-5-7-4-12-9(11)6(7)2-3-8(5)10/h5-8,10H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1
InChIKeyJZYZEILVTIQLNB-RULNZFCNSA-N
XLogP0.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 11252672
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CID 58140396
(3aR,5S,6R,6aS)-5-hydroxy-6-(hydroxymethyl)-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one
CID 11041169
(3R,4R)-3-hydroxy-4-methyloxolan-2-one
CID 10953469
(3R,4S)-4-hydroxy-3-methyloxan-2-one
CID 10654248
3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one;ethane
CID 91262896
N-ethyl-1-[2-(4-methyl-1-oxo-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-5-yl)ethyl]-N-(1,2-thiazol-5-yl)piperidine-4-carboxamide
CID 123833137
(3S,4R,5S,6R)-5-ethyl-4,6-dihydroxy-3-methyloxepan-2-one
CID 57128049
(4E)-1-oxo-3a,6,7,8,9,9a-hexahydro-3H-cycloocta[c]furan-5-carboxylic acid
CID 100987288
(1S,5R,6S,7S)-7-bromo-6-hydroxy-3-oxabicyclo[3.2.0]heptan-2-one
CID 101060813
8,9-dihydroxy-4-oxatricyclo[5.2.1.02,6]decan-3-one
CID 22034559
CID 67472598
CID 67472598

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The IUPAC name of (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one (CID 130892052) is (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The canonical SMILES for (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is C[C@H]1[C@H]2COC(=O)[C@H]2CC[C@H]1O.
What is the InChIKey of (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
The InChIKey is JZYZEILVTIQLNB-RULNZFCNSA-N. The full InChI is InChI=1S/C9H14O3/c1-5-7-4-12-9(11)6(7)2-3-8(5)10/h5-8,10H,2-4H2,1H3/t5-,6-,7+,8+/m0/s1.
What are the key properties of (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one?
(3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one has a molecular weight of 170.21 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aS)-5-hydroxy-4-methyl-3a,4,5,6,7,7a-hexahydro-3H-2-benzofuran-1-one is sourced from PubChem (CID 130892052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).