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

C11H18O3 — CID 122390419

IUPAC(3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESC[C@@H]1C[C@H](C)[C@@H]2C(=O)OC(O)[C@]2(C)C1
InChIInChI=1S/C11H18O3/c1-6-4-7(2)8-9(12)14-10(13)11(8,3)5-6/h6-8,10,13H,4-5H2,1-3H3/t6-,7+,8-,10?,11-/m1/s1
InChIKeyQHWNPXCDHAOQKC-KCQCMJENSA-N
MW198.26 g/mol
LogP1.55
Rot. Bonds

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

(3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (PubChem CID 122390419) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is (3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.

Molecular Properties

Compound Name(3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
PubChem CID122390419
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name(3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one
SMILESC[C@@H]1C[C@H](C)[C@@H]2C(=O)OC(O)[C@]2(C)C1
InChIInChI=1S/C11H18O3/c1-6-4-7(2)8-9(12)14-10(13)11(8,3)5-6/h6-8,10,13H,4-5H2,1-3H3/t6-,7+,8-,10?,11-/m1/s1
InChIKeyQHWNPXCDHAOQKC-KCQCMJENSA-N
XLogP1.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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(6R,6aS,8S,10R,10aS)-6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
CID 16664201
(4S,5S)-4-cyclopropyl-5-hydroxy-4-methyloxolan-2-one
CID 131041836
5-hydroxy-3-methyloxolan-2-one
CID 12794198
(3R,3aR,5aS,6S,8S,9aR,9bR)-6,8-dihydroxy-3,5a-dimethyl-9-methylidene-3a,4,5,6,7,8,9a,9b-octahydro-3H-benzo[g][1]benzofuran-2-one
CID 163025229
(1R,3S,4S,6S,7S)-4-hydroxy-3-methyl-10-methylidene-2,9-dioxatricyclo[4.3.1.03,7]decan-8-one
CID 46886736
(3R,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918302
(3S,3aS,5aR,6R,9aR,9bS)-6-hydroxy-3,5a,9-trimethyl-3,3a,4,5,6,7,9a,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 162918301
methyl (1S,2R,4aR,4bR,6S,8R,8aS,9S,9aR)-2-ethenyl-9-hydroxy-2,4,4b,6,8-pentamethyl-4a,5,6,7,8,8a,9,9a-octahydro-1H-fluorene-1-carboxylate
CID 101439360
(1S,3R,7R,9S,10S,12R,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 162889809
(3aS,5R,5aS,8S,8aS,9aR)-8-hydroxy-1-(hydroxymethyl)-5,8a-dimethyl-1,3a,4,5,5a,6,7,8,9,9a-decahydroazuleno[6,5-b]furan-2-one
CID 10038682
(1S,3R,7R,9S,10S,12S,14S)-12,14-dihydroxy-1,9-dimethyl-4-methylidene-6,13-dioxatricyclo[8.4.0.03,7]tetradecan-5-one
CID 163189112

Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The IUPAC name of (3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one (CID 122390419) is (3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one.
What is the SMILES notation for (3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The canonical SMILES for (3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is C[C@@H]1C[C@H](C)[C@@H]2C(=O)OC(O)[C@]2(C)C1.
What is the InChIKey of (3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
The InChIKey is QHWNPXCDHAOQKC-KCQCMJENSA-N. The full InChI is InChI=1S/C11H18O3/c1-6-4-7(2)8-9(12)14-10(13)11(8,3)5-6/h6-8,10,13H,4-5H2,1-3H3/t6-,7+,8-,10?,11-/m1/s1.
What are the key properties of (3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one?
(3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one has a molecular weight of 198.26 g/mol, XLogP of 1.55, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7S,7aS)-3-hydroxy-3a,5,7-trimethyl-3,4,5,6,7,7a-hexahydro-2-benzofuran-1-one is sourced from PubChem (CID 122390419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).