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

C14H22O2 — CID 10609082

IUPAC(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=CC[C@@]1(C)C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2C1=O
InChIInChI=1S/C14H22O2/c1-5-6-14(3)8-11-10(13(14)15)7-9(2)12(11)16-4/h5,9-12H,1,6-8H2,2-4H3/t9-,10+,11+,12+,14+/m1/s1
InChIKeyHMRGBDIKGJOTIB-FGPLHTHASA-N
MW222.33 g/mol
LogP2.83
Rot. Bonds3

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

(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 10609082) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID10609082
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=CC[C@@]1(C)C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2C1=O
InChIInChI=1S/C14H22O2/c1-5-6-14(3)8-11-10(13(14)15)7-9(2)12(11)16-4/h5,9-12H,1,6-8H2,2-4H3/t9-,10+,11+,12+,14+/m1/s1
InChIKeyHMRGBDIKGJOTIB-FGPLHTHASA-N
XLogP2.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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

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Related Compounds

(1R,3aS,4R,5R,6aS)-5-hydroxy-1,4-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682016
(1S,3aR,5R,6R,6aS)-5-hydroxy-1,6-bis(prop-2-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 90682017
(1S,3R,7S,9Z,12S,13S,14R)-13-methoxy-3,6,6,10,14-pentamethyltricyclo[10.3.0.03,7]pentadeca-4,9-dien-2-one
CID 10734222
(3aR,4R,6aS)-5,5-dimethyl-4-prop-2-enyl-3a,4,6,6a-tetrahydro-3H-cyclopenta[b]furan-2-one
CID 14482484
1-[(1S,3S,3aR,3bS,6aR,7aS)-3-hydroxy-1-prop-2-enyl-1,2,3,3a,3b,4,6a,7-octahydrocyclopenta[a]pentalen-7a-yl]ethanone
CID 101216580
(3S,3aR,4S,6aR)-3,5,5-trimethyl-4-(oxan-2-yloxy)-3-prop-2-enyl-3a,4,6,6a-tetrahydro-1H-pentalen-2-one
CID 134922444
1-[(1R,2R)-2-ethenyl-1-methyl-5-[(2R)-oxiran-2-yl]cyclopentyl]ethanone
CID 135036734
(1S,6S,9R,10S,14R)-8-methoxytetracyclo[7.6.0.01,6.010,14]pentadec-12-en-2-one
CID 135069946
methyl (3aS,6R,6aS)-3a-hex-5-enyl-6-methoxy-3-oxo-1,2,4,5,6,6a-hexahydropentalene-2-carboxylate
CID 10108506
2alpha-Allyl-2beta-formyl-11alpha-methoxy-6,6,8beta-trimethyl-5alpha-tricyclo(6.3.0.0(1,5))undecane
CID 134739924
5-Butyl-1-prop-2-enyl-5-propoxy-1,3,3a,4,6,6a-hexahydropentalen-2-one
CID 153378386
(1R,4R,6S,8S)-6-ethenyl-9a-iodo-1-methoxy-3a,4,6,8-tetramethyl-9-methylidene-1,2,3,4,7,8-hexahydrocyclopenta[8]annulen-5-one
CID 173891848

Frequently Asked Questions

What is the IUPAC name of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (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) is (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=CC[C@@]1(C)C[C@@H]2[C@@H](OC)[C@H](C)C[C@@H]2C1=O.
What is the InChIKey of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is HMRGBDIKGJOTIB-FGPLHTHASA-N. The full InChI is InChI=1S/C14H22O2/c1-5-6-14(3)8-11-10(13(14)15)7-9(2)12(11)16-4/h5,9-12H,1,6-8H2,2-4H3/t9-,10+,11+,12+,14+/m1/s1.
What are the key properties of (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 222.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aS,4S,5R,6aS)-4-methoxy-2,5-dimethyl-2-prop-2-enyl-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 10609082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).