10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one

C16H19ClO3 — CID 62932989

IUPAC10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one
SMILESCC1(C)CCc2c(Cl)cc3c(c2C(=O)C1)OCCCO3
InChIInChI=1S/C16H19ClO3/c1-16(2)5-4-10-11(17)8-13-15(14(10)12(18)9-16)20-7-3-6-19-13/h8H,3-7,9H2,1-2H3
InChIKeyIRFVTBNTIHFJLV-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.05
Rot. Bonds

About 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one

10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one (PubChem CID 62932989) has the molecular formula C16H19ClO3 and a molecular weight of 294.78 g/mol. Its IUPAC name is 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one.

Molecular Properties

Compound Name10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one
PubChem CID62932989
Molecular FormulaC16H19ClO3
Molecular Weight294.78 g/mol
Exact Mass294.10
IUPAC Name10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one
SMILESCC1(C)CCc2c(Cl)cc3c(c2C(=O)C1)OCCCO3
InChIInChI=1S/C16H19ClO3/c1-16(2)5-4-10-11(17)8-13-15(14(10)12(18)9-16)20-7-3-6-19-13/h8H,3-7,9H2,1-2H3
InChIKeyIRFVTBNTIHFJLV-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one with MolForge

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Related Compounds

7-chloro-2,3,4,8,9,10-hexahydrobenzo[i][1,5]benzodioxepin-11-one
CID 62732067
10-chloro-N,14,14-trimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-amine
CID 62933687
10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-ol
CID 62932992
1,4-dichloro-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 63513699
1-chloro-3,4,7,7-tetramethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 115484967
6-bromo-7,7-dimethyl-3,8-dihydro-2H-cyclopenta[h][1,4]benzodioxin-9-one
CID 79837264
6-bromo-3,7,8,9-tetrahydro-2H-benzo[h][1,4]benzodioxin-10-one
CID 62730597
(16S)-10-chloro-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-ol
CID 79014140
8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 84680580
1-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)cyclopropan-1-ol
CID 117400328
1-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)cyclopropan-1-ol
CID 117353948
8-chloro-7-(1-isocyanatocyclopentyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117492672

Frequently Asked Questions

What is the IUPAC name of 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one?
The IUPAC name of 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one (CID 62932989) is 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one.
What is the SMILES notation for 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one?
The canonical SMILES for 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one is CC1(C)CCc2c(Cl)cc3c(c2C(=O)C1)OCCCO3.
What is the InChIKey of 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one?
The InChIKey is IRFVTBNTIHFJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClO3/c1-16(2)5-4-10-11(17)8-13-15(14(10)12(18)9-16)20-7-3-6-19-13/h8H,3-7,9H2,1-2H3.
What are the key properties of 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one?
10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one has a molecular weight of 294.78 g/mol, XLogP of 4.05, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-14,14-dimethyl-3,7-dioxatricyclo[9.5.0.02,8]hexadeca-1,8,10-trien-16-one is sourced from PubChem (CID 62932989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).