(3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

C17H26O4 — CID 57041276

IUPAC(3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](C=CCC(C)(O)COCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C17H26O4/c1-4-21-10-17(3,20)7-5-6-12-13-8-11(2)16(19)14(13)9-15(12)18/h5-6,12-15,18,20H,2,4,7-10H2,1,3H3/t12-,13-,14-,15+,17?/m0/s1
InChIKeyZRHAXNLUJXQACR-NNZQMTATSA-N
MW294.39 g/mol
LogP1.86
Rot. Bonds6

About (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one

(3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (PubChem CID 57041276) has the molecular formula C17H26O4 and a molecular weight of 294.39 g/mol. Its IUPAC name is (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.

Molecular Properties

Compound Name(3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
PubChem CID57041276
Molecular FormulaC17H26O4
Molecular Weight294.39 g/mol
Exact Mass294.18
IUPAC Name(3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
SMILESC=C1C[C@H]2[C@H](C=CCC(C)(O)COCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C17H26O4/c1-4-21-10-17(3,20)7-5-6-12-13-8-11(2)16(19)14(13)9-15(12)18/h5-6,12-15,18,20H,2,4,7-10H2,1,3H3/t12-,13-,14-,15+,17?/m0/s1
InChIKeyZRHAXNLUJXQACR-NNZQMTATSA-N
XLogP1.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-Hydroxy-4-(6-methylhepta-2,5-dien-2-yl)-2-(2-methyl-5-oxocyclopent-3-en-1-yl)cyclopentyl]methyl acetate
CID 162902077
(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 13914295
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-9-hydroxynon-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822059
(3aS,4R,5R,6aR)-5-hydroxy-4-[(E)-8-hydroxyoct-1-enyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 22822060
(3aS,4S,5R,6aS)-5-hydroxy-4-[(1E,3S)-3-hydroxy-9-methyldeca-1,8-dienyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 22850284
(3aS,4S,5R,6aS)-4-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 22850286
(3aS,4S,5R,6aS)-5-hydroxy-4-[(E,3S)-3-hydroxy-5-methylnon-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 22850287
5-[(3aS,4R,5R,6aS)-5-hydroxy-4-oct-1-enyl-3-oxo-1,3a,4,5,6,6a-hexahydropentalen-2-ylidene]pentanoic acid
CID 53983880
(3aS,4R,5R,6aR)-5-hydroxy-4-(9-hydroxynon-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56631924
(3aS,4R,5R,6aR)-5-hydroxy-4-(8-hydroxyoct-1-enyl)-3,3a,4,5,6,6a-hexahydro-1H-pentalen-2-one
CID 56635542
(3aS,4S,5R,6aS)-5-hydroxy-4-[(3S)-3-hydroxyoct-1-enyl]-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56974771
(3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxypent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one
CID 56979983

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The IUPAC name of (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one (CID 57041276) is (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one.
What is the SMILES notation for (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The canonical SMILES for (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is C=C1C[C@H]2[C@H](C=CCC(C)(O)COCC)[C@H](O)C[C@@H]2C1=O.
What is the InChIKey of (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
The InChIKey is ZRHAXNLUJXQACR-NNZQMTATSA-N. The full InChI is InChI=1S/C17H26O4/c1-4-21-10-17(3,20)7-5-6-12-13-8-11(2)16(19)14(13)9-15(12)18/h5-6,12-15,18,20H,2,4,7-10H2,1,3H3/t12-,13-,14-,15+,17?/m0/s1.
What are the key properties of (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one?
(3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one has a molecular weight of 294.39 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5R,6aS)-4-(5-ethoxy-4-hydroxy-4-methylpent-1-enyl)-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 57041276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).