(3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene

C13H20O — CID 134221202

IUPAC(3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=C(C)C2C(C=C1)CO[C@@H](C)[C@H]2C
InChIInChI=1S/C13H20O/c1-8-5-6-12-7-14-11(4)10(3)13(12)9(8)2/h5-6,10-13H,7H2,1-4H3/t10-,11+,12?,13?/m1/s1
InChIKeyBKCRPIGOIVCQMG-IALDZJHCSA-N
MW192.30 g/mol
LogP3.18
Rot. Bonds

About (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene

(3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene (PubChem CID 134221202) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene.

Molecular Properties

Compound Name(3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene
PubChem CID134221202
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name(3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene
SMILESCC1=C(C)C2C(C=C1)CO[C@@H](C)[C@H]2C
InChIInChI=1S/C13H20O/c1-8-5-6-12-7-14-11(4)10(3)13(12)9(8)2/h5-6,10-13H,7H2,1-4H3/t10-,11+,12?,13?/m1/s1
InChIKeyBKCRPIGOIVCQMG-IALDZJHCSA-N
XLogP3.18
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The IUPAC name of (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene (CID 134221202) is (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene.
What is the SMILES notation for (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The canonical SMILES for (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene is CC1=C(C)C2C(C=C1)CO[C@@H](C)[C@H]2C.
What is the InChIKey of (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
The InChIKey is BKCRPIGOIVCQMG-IALDZJHCSA-N. The full InChI is InChI=1S/C13H20O/c1-8-5-6-12-7-14-11(4)10(3)13(12)9(8)2/h5-6,10-13H,7H2,1-4H3/t10-,11+,12?,13?/m1/s1.
What are the key properties of (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene?
(3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene has a molecular weight of 192.30 g/mol, XLogP of 3.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3,4,5,6-tetramethyl-3,4,4a,8a-tetrahydro-1H-isochromene is sourced from PubChem (CID 134221202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).