(3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene

C12H18O — CID 134221245

IUPAC(3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=CC2CO[C@@H](C)[C@@H](C)C2C=C1
InChIInChI=1S/C12H18O/c1-8-4-5-12-9(2)10(3)13-7-11(12)6-8/h4-6,9-12H,7H2,1-3H3/t9-,10+,11?,12?/m1/s1
InChIKeyRWNFTZLORGTHKD-QKEWWQLBSA-N
MW178.27 g/mol
LogP2.79
Rot. Bonds

About (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene

(3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 134221245) has the molecular formula C12H18O and a molecular weight of 178.27 g/mol. Its IUPAC name is (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name(3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID134221245
Molecular FormulaC12H18O
Molecular Weight178.27 g/mol
Exact Mass178.14
IUPAC Name(3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=CC2CO[C@@H](C)[C@@H](C)C2C=C1
InChIInChI=1S/C12H18O/c1-8-4-5-12-9(2)10(3)13-7-11(12)6-8/h4-6,9-12H,7H2,1-3H3/t9-,10+,11?,12?/m1/s1
InChIKeyRWNFTZLORGTHKD-QKEWWQLBSA-N
XLogP2.79
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.27
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene (CID 134221245) is (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is CC1=CC2CO[C@@H](C)[C@@H](C)C2C=C1.
What is the InChIKey of (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is RWNFTZLORGTHKD-QKEWWQLBSA-N. The full InChI is InChI=1S/C12H18O/c1-8-4-5-12-9(2)10(3)13-7-11(12)6-8/h4-6,9-12H,7H2,1-3H3/t9-,10+,11?,12?/m1/s1.
What are the key properties of (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
(3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 178.27 g/mol, XLogP of 2.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4,7-trimethyl-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 134221245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).