(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

C21H20O3 — CID 163406730

IUPAC(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
SMILESC=C(C)C(=O)Oc1c2c(c(O)c3cc(C)ccc13)C1C=C(C)C2C1
InChIInChI=1S/C21H20O3/c1-10(2)21(23)24-20-14-6-5-11(3)7-16(14)19(22)17-13-8-12(4)15(9-13)18(17)20/h5-8,13,15,22H,1,9H2,2-4H3
InChIKeyOIYLTDDVXUDDHX-UHFFFAOYSA-N
MW320.39 g/mol
LogP4.87
Rot. Bonds2

About (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

(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 (PubChem CID 163406730) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163406730
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name(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
SMILESC=C(C)C(=O)Oc1c2c(c(O)c3cc(C)ccc13)C1C=C(C)C2C1
InChIInChI=1S/C21H20O3/c1-10(2)21(23)24-20-14-6-5-11(3)7-16(14)19(22)17-13-8-12(4)15(9-13)18(17)20/h5-8,13,15,22H,1,9H2,2-4H3
InChIKeyOIYLTDDVXUDDHX-UHFFFAOYSA-N
XLogP4.87
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}

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Related Compounds

(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
(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
(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-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
(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
(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
[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-methoxy-14-(4-methylpent-3-enyl)-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl] 2-methylprop-2-enoate
CID 163406469

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)C(=O)Oc1c2c(c(O)c3cc(C)ccc13)C1C=C(C)C2C1.
What is the InChIKey of (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?
The InChIKey is OIYLTDDVXUDDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O3/c1-10(2)21(23)24-20-14-6-5-11(3)7-16(14)19(22)17-13-8-12(4)15(9-13)18(17)20/h5-8,13,15,22H,1,9H2,2-4H3.
What are the key properties of (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?
(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 has a molecular weight of 320.39 g/mol, XLogP of 4.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163406730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).