(4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol

C11H16O2 — CID 89017736

IUPAC(4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol
SMILESCC1=CC=C2C(C1)OC(O)C[C@@H]2C
InChIInChI=1S/C11H16O2/c1-7-3-4-9-8(2)6-11(12)13-10(9)5-7/h3-4,8,10-12H,5-6H2,1-2H3/t8-,10?,11?/m0/s1
InChIKeyWVCLIXTTYXDAPG-PUSIOWJLSA-N
MW180.25 g/mol
LogP2.01
Rot. Bonds

About (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol

(4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol (PubChem CID 89017736) has the molecular formula C11H16O2 and a molecular weight of 180.25 g/mol. Its IUPAC name is (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol.

Molecular Properties

Compound Name(4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol
PubChem CID89017736
Molecular FormulaC11H16O2
Molecular Weight180.25 g/mol
Exact Mass180.12
IUPAC Name(4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol
SMILESCC1=CC=C2C(C1)OC(O)C[C@@H]2C
InChIInChI=1S/C11H16O2/c1-7-3-4-9-8(2)6-11(12)13-10(9)5-7/h3-4,8,10-12H,5-6H2,1-2H3/t8-,10?,11?/m0/s1
InChIKeyWVCLIXTTYXDAPG-PUSIOWJLSA-N
XLogP2.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol?
The IUPAC name of (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol (CID 89017736) is (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol.
What is the SMILES notation for (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol?
The canonical SMILES for (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol is CC1=CC=C2C(C1)OC(O)C[C@@H]2C.
What is the InChIKey of (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol?
The InChIKey is WVCLIXTTYXDAPG-PUSIOWJLSA-N. The full InChI is InChI=1S/C11H16O2/c1-7-3-4-9-8(2)6-11(12)13-10(9)5-7/h3-4,8,10-12H,5-6H2,1-2H3/t8-,10?,11?/m0/s1.
What are the key properties of (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol?
(4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol has a molecular weight of 180.25 g/mol, XLogP of 2.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4,7-dimethyl-3,4,8,8a-tetrahydro-2H-chromen-2-ol is sourced from PubChem (CID 89017736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).