[(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

C24H32O5 — CID 44626311

IUPAC[(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=C1CC/C=C(\C)C[C@H](OC(=O)/C=C/c2ccc(O)cc2)CC(C)(C)C[C@@H]1OO
InChIInChI=1S/C24H32O5/c1-17-6-5-7-18(2)22(29-27)16-24(3,4)15-21(14-17)28-23(26)13-10-19-8-11-20(25)12-9-19/h6,8-13,21-22,25,27H,2,5,7,14-16H2,1,3-4H3/b13-10+,17-6+/t21-,22-/m0/s1
InChIKeyZDRHNSQPEYXBDI-BBVNVTRHSA-N
MW400.52 g/mol
LogP5.67
Rot. Bonds4

About [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate

[(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 44626311) has the molecular formula C24H32O5 and a molecular weight of 400.52 g/mol. Its IUPAC name is [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID44626311
Molecular FormulaC24H32O5
Molecular Weight400.52 g/mol
Exact Mass400.22
IUPAC Name[(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=C1CC/C=C(\C)C[C@H](OC(=O)/C=C/c2ccc(O)cc2)CC(C)(C)C[C@@H]1OO
InChIInChI=1S/C24H32O5/c1-17-6-5-7-18(2)22(29-27)16-24(3,4)15-21(14-17)28-23(26)13-10-19-8-11-20(25)12-9-19/h6,8-13,21-22,25,27H,2,5,7,14-16H2,1,3-4H3/b13-10+,17-6+/t21-,22-/m0/s1
InChIKeyZDRHNSQPEYXBDI-BBVNVTRHSA-N
XLogP5.67
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 44626311) is [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is C=C1CC/C=C(\C)C[C@H](OC(=O)/C=C/c2ccc(O)cc2)CC(C)(C)C[C@@H]1OO.
What is the InChIKey of [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is ZDRHNSQPEYXBDI-BBVNVTRHSA-N. The full InChI is InChI=1S/C24H32O5/c1-17-6-5-7-18(2)22(29-27)16-24(3,4)15-21(14-17)28-23(26)13-10-19-8-11-20(25)12-9-19/h6,8-13,21-22,25,27H,2,5,7,14-16H2,1,3-4H3/b13-10+,17-6+/t21-,22-/m0/s1.
What are the key properties of [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 400.52 g/mol, XLogP of 5.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3E,8S)-8-hydroperoxy-3,10,10-trimethyl-7-methylidenecycloundec-3-en-1-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 44626311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).