(2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one

C14H22O3 — CID 10847540

IUPAC(2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C(OC)[C@@]1(C)C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2C1=O
InChIInChI=1S/C14H22O3/c1-8-6-10-11(12(8)17-5)7-14(3,13(10)15)9(2)16-4/h8,10-12H,2,6-7H2,1,3-5H3/t8-,10+,11+,12+,14-/m1/s1
InChIKeySNKJUNZLCIGPIF-CFIQKXEOSA-N
MW238.33 g/mol
LogP2.41
Rot. Bonds3

About (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one

(2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 10847540) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID10847540
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name(2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C(OC)[C@@]1(C)C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2C1=O
InChIInChI=1S/C14H22O3/c1-8-6-10-11(12(8)17-5)7-14(3,13(10)15)9(2)16-4/h8,10-12H,2,6-7H2,1,3-5H3/t8-,10+,11+,12+,14-/m1/s1
InChIKeySNKJUNZLCIGPIF-CFIQKXEOSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one with MolForge

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Related Compounds

methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10108506
(3aS,4R,6aS)-6a-hex-5-enyl-4-methoxy-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 10014359
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10609082
(2R,3aS,4S,5R,6aS)-2-ethenyl-4-methoxy-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10774743
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-(trimethoxymethyl)-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 10779573
(3aS,4R,6aR)-4-methoxy-5,5-dimethyl-6a-prop-2-enyl-3,3a,4,6-tetrahydro-1H-pentalen-2-one
CID 14047118

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 10847540) is (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C(OC)[C@@]1(C)C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2C1=O.
What is the InChIKey of (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is SNKJUNZLCIGPIF-CFIQKXEOSA-N. The full InChI is InChI=1S/C14H22O3/c1-8-6-10-11(12(8)17-5)7-14(3,13(10)15)9(2)16-4/h8,10-12H,2,6-7H2,1,3-5H3/t8-,10+,11+,12+,14-/m1/s1.
What are the key properties of (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 238.33 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aS,4S,5R,6aS)-4-methoxy-2-(1-methoxyethenyl)-2,5-dimethyl-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 10847540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).