[7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate

C26H25ClO5 — CID 163406349

IUPAC[7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(OC(=O)OC)c3cc(Cl)ccc13)C1C=C(CCC=C(C)C)C2C1
InChIInChI=1S/C26H25ClO5/c1-5-21(28)31-24-18-10-9-17(27)13-20(18)25(32-26(29)30-4)22-16-11-15(8-6-7-14(2)3)19(12-16)23(22)24/h5,7,9-11,13,16,19H,1,6,8,12H2,2-4H3
InChIKeyHSJQFDQMBJRYSL-UHFFFAOYSA-N
MW452.93 g/mol
LogP6.99
Rot. Bonds6

About [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate

[7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate (PubChem CID 163406349) has the molecular formula C26H25ClO5 and a molecular weight of 452.93 g/mol. Its IUPAC name is [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate.

Molecular Properties

Compound Name[7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate
PubChem CID163406349
Molecular FormulaC26H25ClO5
Molecular Weight452.93 g/mol
Exact Mass452.14
IUPAC Name[7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c2c(c(OC(=O)OC)c3cc(Cl)ccc13)C1C=C(CCC=C(C)C)C2C1
InChIInChI=1S/C26H25ClO5/c1-5-21(28)31-24-18-10-9-17(27)13-20(18)25(32-26(29)30-4)22-16-11-15(8-6-7-14(2)3)19(12-16)23(22)24/h5,7,9-11,13,16,19H,1,6,8,12H2,2-4H3
InChIKeyHSJQFDQMBJRYSL-UHFFFAOYSA-N
XLogP6.99
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.93
LogP ≤ 56.99
H-Bond Donors ≤ 50
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate?
The IUPAC name of [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate (CID 163406349) is [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate.
What is the SMILES notation for [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate?
The canonical SMILES for [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate is C=CC(=O)Oc1c2c(c(OC(=O)OC)c3cc(Cl)ccc13)C1C=C(CCC=C(C)C)C2C1.
What is the InChIKey of [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate?
The InChIKey is HSJQFDQMBJRYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClO5/c1-5-21(28)31-24-18-10-9-17(27)13-20(18)25(32-26(29)30-4)22-16-11-15(8-6-7-14(2)3)19(12-16)23(22)24/h5,7,9-11,13,16,19H,1,6,8,12H2,2-4H3.
What are the key properties of [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate?
[7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate has a molecular weight of 452.93 g/mol, XLogP of 6.99, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-10-methoxycarbonyloxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl] prop-2-enoate is sourced from PubChem (CID 163406349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).