[(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C24H32O4 — CID 5471279

IUPAC[(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C)/C(=C\COC(=O)/C=C/c3ccc(O)c(O)c3)CC[C@@]12C
InChIInChI=1S/C24H32O4/c1-16-9-12-24(4)17(2)19(10-13-23(16,24)3)11-14-28-22(27)8-6-18-5-7-20(25)21(26)15-18/h5-8,11,15-17,25-26H,9-10,12-14H2,1-4H3/b8-6+,19-11-/t16-,17-,23+,24+/m1/s1
InChIKeyAFTXHVWTXMMGNO-KWMWQKORSA-N
MW384.52 g/mol
LogP5.45
Rot. Bonds4

About [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

[(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 5471279) has the molecular formula C24H32O4 and a molecular weight of 384.52 g/mol. Its IUPAC name is [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID5471279
Molecular FormulaC24H32O4
Molecular Weight384.52 g/mol
Exact Mass384.23
IUPAC Name[(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESC[C@@H]1CC[C@@]2(C)[C@H](C)/C(=C\COC(=O)/C=C/c3ccc(O)c(O)c3)CC[C@@]12C
InChIInChI=1S/C24H32O4/c1-16-9-12-24(4)17(2)19(10-13-23(16,24)3)11-14-28-22(27)8-6-18-5-7-20(25)21(26)15-18/h5-8,11,15-17,25-26H,9-10,12-14H2,1-4H3/b8-6+,19-11-/t16-,17-,23+,24+/m1/s1
InChIKeyAFTXHVWTXMMGNO-KWMWQKORSA-N
XLogP5.45
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 5471279) is [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is C[C@@H]1CC[C@@]2(C)[C@H](C)/C(=C\COC(=O)/C=C/c3ccc(O)c(O)c3)CC[C@@]12C.
What is the InChIKey of [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is AFTXHVWTXMMGNO-KWMWQKORSA-N. The full InChI is InChI=1S/C24H32O4/c1-16-9-12-24(4)17(2)19(10-13-23(16,24)3)11-14-28-22(27)8-6-18-5-7-20(25)21(26)15-18/h5-8,11,15-17,25-26H,9-10,12-14H2,1-4H3/b8-6+,19-11-/t16-,17-,23+,24+/m1/s1.
What are the key properties of [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
[(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 384.52 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2Z)-2-[(1R,3aS,4R,7aS)-1,3a,4,7a-tetramethyl-1,2,3,4,6,7-hexahydroinden-5-ylidene]ethyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 5471279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).