(4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one

C20H28O4 — CID 138606711

IUPAC(4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one
SMILESCOC(OC)[C@H]1C=C(C)C(=O)[C@@H](C)[C@@H]1/C(C)=C\[C@@H]1CC=CC(=O)C1
InChIInChI=1S/C20H28O4/c1-12(9-15-7-6-8-16(21)11-15)18-14(3)19(22)13(2)10-17(18)20(23-4)24-5/h6,8-10,14-15,17-18,20H,7,11H2,1-5H3/b12-9-/t14-,15-,17-,18-/m0/s1
InChIKeyQTHXBFPYYCTVGR-QCBXLARMSA-N
MW332.44 g/mol
LogP3.48
Rot. Bonds5

About (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one

(4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one (PubChem CID 138606711) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one
PubChem CID138606711
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one
SMILESCOC(OC)[C@H]1C=C(C)C(=O)[C@@H](C)[C@@H]1/C(C)=C\[C@@H]1CC=CC(=O)C1
InChIInChI=1S/C20H28O4/c1-12(9-15-7-6-8-16(21)11-15)18-14(3)19(22)13(2)10-17(18)20(23-4)24-5/h6,8-10,14-15,17-18,20H,7,11H2,1-5H3/b12-9-/t14-,15-,17-,18-/m0/s1
InChIKeyQTHXBFPYYCTVGR-QCBXLARMSA-N
XLogP3.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one?
The IUPAC name of (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one (CID 138606711) is (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one?
The canonical SMILES for (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one is COC(OC)[C@H]1C=C(C)C(=O)[C@@H](C)[C@@H]1/C(C)=C\[C@@H]1CC=CC(=O)C1.
What is the InChIKey of (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one?
The InChIKey is QTHXBFPYYCTVGR-QCBXLARMSA-N. The full InChI is InChI=1S/C20H28O4/c1-12(9-15-7-6-8-16(21)11-15)18-14(3)19(22)13(2)10-17(18)20(23-4)24-5/h6,8-10,14-15,17-18,20H,7,11H2,1-5H3/b12-9-/t14-,15-,17-,18-/m0/s1.
What are the key properties of (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one?
(4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one has a molecular weight of 332.44 g/mol, XLogP of 3.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-(dimethoxymethyl)-2,6-dimethyl-5-[(Z)-1-[(1R)-5-oxocyclohex-3-en-1-yl]prop-1-en-2-yl]cyclohex-2-en-1-one is sourced from PubChem (CID 138606711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).