(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

C16H24O4 — CID 22850286

IUPAC(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
SMILESC=C1C[C@H]2[C@H](/C=C/[C@@H](O)CCOCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C16H24O4/c1-3-20-7-6-11(17)4-5-12-13-8-10(2)16(19)14(13)9-15(12)18/h4-5,11-15,17-18H,2-3,6-9H2,1H3/b5-4+/t11-,12+,13+,14+,15-/m1/s1
InChIKeyXZZJCEMNLIQFCL-KJGXOXHESA-N
MW280.36 g/mol
LogP1.47
Rot. Bonds6

About (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

(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 (PubChem CID 22850286) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID22850286
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name(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
SMILESC=C1C[C@H]2[C@H](/C=C/[C@@H](O)CCOCC)[C@H](O)C[C@@H]2C1=O
InChIInChI=1S/C16H24O4/c1-3-20-7-6-11(17)4-5-12-13-8-10(2)16(19)14(13)9-15(12)18/h4-5,11-15,17-18H,2-3,6-9H2,1H3/b5-4+/t11-,12+,13+,14+,15-/m1/s1
InChIKeyXZZJCEMNLIQFCL-KJGXOXHESA-N
XLogP1.47
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C1C[C@H]2[C@H](/C=C/[C@@H](O)CCOCC)[C@H](O)C[C@@H]2C1=O.
What is the InChIKey of (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?
The InChIKey is XZZJCEMNLIQFCL-KJGXOXHESA-N. The full InChI is InChI=1S/C16H24O4/c1-3-20-7-6-11(17)4-5-12-13-8-10(2)16(19)14(13)9-15(12)18/h4-5,11-15,17-18H,2-3,6-9H2,1H3/b5-4+/t11-,12+,13+,14+,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 280.36 g/mol, XLogP of 1.47, 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-[(E,3S)-5-ethoxy-3-hydroxypent-1-enyl]-5-hydroxy-2-methylidene-3,3a,4,5,6,6a-hexahydropentalen-1-one is sourced from PubChem (CID 22850286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).