ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate

C18H26O4 — CID 11779915

IUPACethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C[C@H]2C[C@H](C)C[C@H](O)[C@@H]2[C@@H](C=O)[C@H]1C
InChIInChI=1S/C18H26O4/c1-4-22-17(21)6-5-13-9-14-7-11(2)8-16(20)18(14)15(10-19)12(13)3/h5-6,9-12,14-16,18,20H,4,7-8H2,1-3H3/b6-5+/t11-,12-,14+,15-,16-,18-/m0/s1
InChIKeyKNRZWUKCNDAFQM-AXCCJPCOSA-N
MW306.40 g/mol
LogP2.52
Rot. Bonds4

About ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate

ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate (PubChem CID 11779915) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
PubChem CID11779915
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Nameethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C=C/C1=C[C@H]2C[C@H](C)C[C@H](O)[C@@H]2[C@@H](C=O)[C@H]1C
InChIInChI=1S/C18H26O4/c1-4-22-17(21)6-5-13-9-14-7-11(2)8-16(20)18(14)15(10-19)12(13)3/h5-6,9-12,14-16,18,20H,4,7-8H2,1-3H3/b6-5+/t11-,12-,14+,15-,16-,18-/m0/s1
InChIKeyKNRZWUKCNDAFQM-AXCCJPCOSA-N
XLogP2.52
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate (CID 11779915) is ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate is CCOC(=O)/C=C/C1=C[C@H]2C[C@H](C)C[C@H](O)[C@@H]2[C@@H](C=O)[C@H]1C.
What is the InChIKey of ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?
The InChIKey is KNRZWUKCNDAFQM-AXCCJPCOSA-N. The full InChI is InChI=1S/C18H26O4/c1-4-22-17(21)6-5-13-9-14-7-11(2)8-16(20)18(14)15(10-19)12(13)3/h5-6,9-12,14-16,18,20H,4,7-8H2,1-3H3/b6-5+/t11-,12-,14+,15-,16-,18-/m0/s1.
What are the key properties of ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate?
ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3R,4S,4aS,5S,7S,8aR)-4-formyl-5-hydroxy-3,7-dimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 11779915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).