[(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate

C29H41ClO3 — CID 71466970

IUPAC[(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate
SMILESC=C(C)[C@@H]1C/C=C(\C)CC[C@@H](OC(=O)[C@@H](OC)c2ccccc2)[C@](C)(Cl)CC/C=C(\C)CC1
InChIInChI=1S/C29H41ClO3/c1-21(2)24-17-14-22(3)11-10-20-29(5,30)26(19-16-23(4)15-18-24)33-28(31)27(32-6)25-12-8-7-9-13-25/h7-9,11-13,15,24,26-27H,1,10,14,16-20H2,2-6H3/b22-11+,23-15+/t24-,26+,27-,29+/m0/s1
InChIKeyKXCXEPLVQGLQKP-PUNBONPXSA-N
MW473.10 g/mol
LogP8.11
Rot. Bonds5

About [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate

[(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate (PubChem CID 71466970) has the molecular formula C29H41ClO3 and a molecular weight of 473.10 g/mol. Its IUPAC name is [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate
PubChem CID71466970
Molecular FormulaC29H41ClO3
Molecular Weight473.10 g/mol
Exact Mass472.27
IUPAC Name[(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate
SMILESC=C(C)[C@@H]1C/C=C(\C)CC[C@@H](OC(=O)[C@@H](OC)c2ccccc2)[C@](C)(Cl)CC/C=C(\C)CC1
InChIInChI=1S/C29H41ClO3/c1-21(2)24-17-14-22(3)11-10-20-29(5,30)26(19-16-23(4)15-18-24)33-28(31)27(32-6)25-12-8-7-9-13-25/h7-9,11-13,15,24,26-27H,1,10,14,16-20H2,2-6H3/b22-11+,23-15+/t24-,26+,27-,29+/m0/s1
InChIKeyKXCXEPLVQGLQKP-PUNBONPXSA-N
XLogP8.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.10
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate?
The IUPAC name of [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate (CID 71466970) is [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate.
What is the SMILES notation for [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate?
The canonical SMILES for [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate is C=C(C)[C@@H]1C/C=C(\C)CC[C@@H](OC(=O)[C@@H](OC)c2ccccc2)[C@](C)(Cl)CC/C=C(\C)CC1.
What is the InChIKey of [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate?
The InChIKey is KXCXEPLVQGLQKP-PUNBONPXSA-N. The full InChI is InChI=1S/C29H41ClO3/c1-21(2)24-17-14-22(3)11-10-20-29(5,30)26(19-16-23(4)15-18-24)33-28(31)27(32-6)25-12-8-7-9-13-25/h7-9,11-13,15,24,26-27H,1,10,14,16-20H2,2-6H3/b22-11+,23-15+/t24-,26+,27-,29+/m0/s1.
What are the key properties of [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate?
[(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate has a molecular weight of 473.10 g/mol, XLogP of 8.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4E,7S,10E,14R)-14-chloro-4,10,14-trimethyl-7-prop-1-en-2-ylcyclotetradeca-4,10-dien-1-yl] (2S)-2-methoxy-2-phenylacetate is sourced from PubChem (CID 71466970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).