(3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene

C12H20O2 — CID 162982358

IUPAC(3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene
SMILESCO[C@H]1C=C(C(C)C)[C@@H](OC)C=C1C
InChIInChI=1S/C12H20O2/c1-8(2)10-7-11(13-4)9(3)6-12(10)14-5/h6-8,11-12H,1-5H3/t11-,12-/m0/s1
InChIKeyFLFQAMVYBHKCNO-RYUDHWBXSA-N
MW196.29 g/mol
LogP2.56
Rot. Bonds3

About (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene

(3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene (PubChem CID 162982358) has the molecular formula C12H20O2 and a molecular weight of 196.29 g/mol. Its IUPAC name is (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene.

Molecular Properties

Compound Name(3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene
PubChem CID162982358
Molecular FormulaC12H20O2
Molecular Weight196.29 g/mol
Exact Mass196.15
IUPAC Name(3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene
SMILESCO[C@H]1C=C(C(C)C)[C@@H](OC)C=C1C
InChIInChI=1S/C12H20O2/c1-8(2)10-7-11(13-4)9(3)6-12(10)14-5/h6-8,11-12H,1-5H3/t11-,12-/m0/s1
InChIKeyFLFQAMVYBHKCNO-RYUDHWBXSA-N
XLogP2.56
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 52.56
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

Rose oxide
CID 27866
(+-)-Nerol oxide
CID 61275
Rose oxide, cis-(-)-
CID 1712087
Rose oxide, cis-(+)-
CID 6432154
Rose oxide, trans-(-)-
CID 7093102
Rose oxide, trans-(+)-
CID 1712086
5,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
CID 108398
3,6-dihydro-4-methyl-2-(2-methylpropyl)-2H-pyran
CID 108400
(2S)-4-methyl-2-(2-methylprop-1-enyl)-3,6-dihydro-2H-pyran
CID 11062576
2H-Pyran, 5,6-dihydro-4,5-dimethyl-2-(2-methyl-1-propen-1-yl)-
CID 103463
2-Isopropyl-4-methyl-3,6-dihydro-2h-pyran
CID 12283089
6-Methoxy-1-methyl-4-propan-2-ylcyclohexene
CID 564572

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene?
The IUPAC name of (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene (CID 162982358) is (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene.
What is the SMILES notation for (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene?
The canonical SMILES for (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene is CO[C@H]1C=C(C(C)C)[C@@H](OC)C=C1C.
What is the InChIKey of (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene?
The InChIKey is FLFQAMVYBHKCNO-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H20O2/c1-8(2)10-7-11(13-4)9(3)6-12(10)14-5/h6-8,11-12H,1-5H3/t11-,12-/m0/s1.
What are the key properties of (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene?
(3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene has a molecular weight of 196.29 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3,6-dimethoxy-1-methyl-4-propan-2-ylcyclohexa-1,4-diene is sourced from PubChem (CID 162982358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).