(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate

C20H17ClO3 — CID 163406459

IUPAC(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(O)c3cc(C)ccc13)C1C=C(Cl)C2C1
InChIInChI=1S/C20H17ClO3/c1-9(2)20(23)24-19-12-5-4-10(3)6-13(12)18(22)16-11-7-14(17(16)19)15(21)8-11/h4-6,8,11,14,22H,1,7H2,2-3H3
InChIKeyPHWZNNXLXJGBDZ-UHFFFAOYSA-N
MW340.81 g/mol
LogP5.04
Rot. Bonds2

About (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate

(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate (PubChem CID 163406459) has the molecular formula C20H17ClO3 and a molecular weight of 340.81 g/mol. Its IUPAC name is (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
PubChem CID163406459
Molecular FormulaC20H17ClO3
Molecular Weight340.81 g/mol
Exact Mass340.09
IUPAC Name(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1c2c(c(O)c3cc(C)ccc13)C1C=C(Cl)C2C1
InChIInChI=1S/C20H17ClO3/c1-9(2)20(23)24-19-12-5-4-10(3)6-13(12)18(22)16-11-7-14(17(16)19)15(21)8-11/h4-6,8,11,14,22H,1,7H2,2-3H3
InChIKeyPHWZNNXLXJGBDZ-UHFFFAOYSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.81
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(10-hydroxy-7,14-dimethyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406730
(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406993
(10-acetyloxy-7,14-dichloro-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406262
(10-acetyloxy-14-ethyl-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163407123
(7-chloro-10-hydroxy-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406565
(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) 2-methylprop-2-enoate
CID 163406580
(10-hydroxy-2,6-dimethyl-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407044
[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] 2-methylprop-2-enoate
CID 163406708
(10-acetyloxy-7-chloro-14-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406364
(10-methoxycarbonyloxy-6-methyl-1,4-dihydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163407182
(2,6-dichloro-10-hydroxy-1,2,3,4-tetrahydroanthracen-9-yl) 2-methylprop-2-enoate
CID 163406920
(14-ethyl-10-methoxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) prop-2-enoate
CID 163406435

Frequently Asked Questions

What is the IUPAC name of (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate?
The IUPAC name of (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate (CID 163406459) is (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate.
What is the SMILES notation for (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate?
The canonical SMILES for (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate is C=C(C)C(=O)Oc1c2c(c(O)c3cc(C)ccc13)C1C=C(Cl)C2C1.
What is the InChIKey of (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate?
The InChIKey is PHWZNNXLXJGBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO3/c1-9(2)20(23)24-19-12-5-4-10(3)6-13(12)18(22)16-11-7-14(17(16)19)15(21)8-11/h4-6,8,11,14,22H,1,7H2,2-3H3.
What are the key properties of (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate?
(14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate has a molecular weight of 340.81 g/mol, XLogP of 5.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (14-chloro-10-hydroxy-7-methyl-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10,13-hexaenyl) 2-methylprop-2-enoate is sourced from PubChem (CID 163406459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).