[(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate

C21H32O4 — CID 14890370

IUPAC[(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate
SMILESC=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](OC(=O)C/C(C)=C\C)[C@@H]1O
InChIInChI=1S/C21H32O4/c1-7-13(4)8-18(23)25-20-17-10-15(22)9-14(5)21(17,6)11-16(12(2)3)19(20)24/h7,14,16-17,19-20,24H,2,8-11H2,1,3-6H3/b13-7-/t14-,16+,17+,19+,20-,21+/m0/s1
InChIKeyLHIIDGPAVXFPNB-WWRPENJWSA-N
MW348.48 g/mol
LogP3.83
Rot. Bonds4

About [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate

[(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate (PubChem CID 14890370) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate.

Molecular Properties

Compound Name[(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate
PubChem CID14890370
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name[(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate
SMILESC=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](OC(=O)C/C(C)=C\C)[C@@H]1O
InChIInChI=1S/C21H32O4/c1-7-13(4)8-18(23)25-20-17-10-15(22)9-14(5)21(17,6)11-16(12(2)3)19(20)24/h7,14,16-17,19-20,24H,2,8-11H2,1,3-6H3/b13-7-/t14-,16+,17+,19+,20-,21+/m0/s1
InChIKeyLHIIDGPAVXFPNB-WWRPENJWSA-N
XLogP3.83
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate?
The IUPAC name of [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate (CID 14890370) is [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate.
What is the SMILES notation for [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate?
The canonical SMILES for [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate is C=C(C)[C@H]1C[C@@]2(C)[C@H](CC(=O)C[C@@H]2C)[C@H](OC(=O)C/C(C)=C\C)[C@@H]1O.
What is the InChIKey of [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate?
The InChIKey is LHIIDGPAVXFPNB-WWRPENJWSA-N. The full InChI is InChI=1S/C21H32O4/c1-7-13(4)8-18(23)25-20-17-10-15(22)9-14(5)21(17,6)11-16(12(2)3)19(20)24/h7,14,16-17,19-20,24H,2,8-11H2,1,3-6H3/b13-7-/t14-,16+,17+,19+,20-,21+/m0/s1.
What are the key properties of [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate?
[(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate has a molecular weight of 348.48 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4aR,5S,8aS)-2-hydroxy-4a,5-dimethyl-7-oxo-3-prop-1-en-2-yl-1,2,3,4,5,6,8,8a-octahydronaphthalen-1-yl] (Z)-3-methylpent-3-enoate is sourced from PubChem (CID 14890370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).