(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

C12H18O2 — CID 101100069

IUPAC(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCC1=CC[C@H](C)[C@H]2C(=O)O[C@@H](C)C[C@@H]12
InChIInChI=1S/C12H18O2/c1-7-4-5-8(2)11-10(7)6-9(3)14-12(11)13/h4,8-11H,5-6H2,1-3H3/t8-,9-,10-,11+/m0/s1
InChIKeyXYAQDBGUUUYIKI-XWLWVQCSSA-N
MW194.27 g/mol
LogP2.54
Rot. Bonds

About (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one

(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (PubChem CID 101100069) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.

Molecular Properties

Compound Name(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
PubChem CID101100069
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
SMILESCC1=CC[C@H](C)[C@H]2C(=O)O[C@@H](C)C[C@@H]12
InChIInChI=1S/C12H18O2/c1-7-4-5-8(2)11-10(7)6-9(3)14-12(11)13/h4,8-11H,5-6H2,1-3H3/t8-,9-,10-,11+/m0/s1
InChIKeyXYAQDBGUUUYIKI-XWLWVQCSSA-N
XLogP2.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,4R,4aR,7S,8aR)-4-hydroxy-2,7-dimethyl-3,4,4a,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyran-5-one
CID 11030833
(3R,5S)-3,5-dimethyloxolan-2-one
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5,8-dimethyl-1-methylidene-3a,4,5,5a,6,8a,9,9a-octahydroazuleno[6,5-b]furan-2-one
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(3R,4aR,8R,8aR)-3-[(1S)-1-(methoxymethoxy)ethyl]-5-methyl-8-propan-2-yl-3,4,4a,7,8,8a-hexahydroisochromen-1-one
CID 11289461
(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
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(4aS,7S,7aR)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one;(4aS,7S)-4,7-dimethyl-5,6,7,7a-tetrahydro-4aH-cyclopenta[c]pyran-1-one
CID 160669218
(1S,2R,6R,7R)-8-methyl-4-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98048250
3,6,9-trimethyl-3,3a,4,6a,7,9,9a,9b-octahydroazuleno[4,5-b]furan-2,8-dione
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5-methyl-3-propan-2-yloxolan-2-one
CID 29717
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CID 10877260
6-methyl-4,7,8,8a-tetrahydro-3aH-cyclohepta[c]furan-1,3-dione
CID 130427167
(3aR,4R,7aS)-4-methyl-3a,4,5,7a-tetrahydro-2-benzofuran-1,3-dione
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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The IUPAC name of (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one (CID 101100069) is (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one.
What is the SMILES notation for (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The canonical SMILES for (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is CC1=CC[C@H](C)[C@H]2C(=O)O[C@@H](C)C[C@@H]12.
What is the InChIKey of (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
The InChIKey is XYAQDBGUUUYIKI-XWLWVQCSSA-N. The full InChI is InChI=1S/C12H18O2/c1-7-4-5-8(2)11-10(7)6-9(3)14-12(11)13/h4,8-11H,5-6H2,1-3H3/t8-,9-,10-,11+/m0/s1.
What are the key properties of (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one?
(3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8S,8aR)-3,5,8-trimethyl-3,4,4a,7,8,8a-hexahydroisochromen-1-one is sourced from PubChem (CID 101100069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).