(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one

C20H28O3 — CID 135045465

IUPAC(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
SMILESC[C@]12C=C[C@]3(C)CC(=O)C=C(CCCC4OCCO4)[C@@]3(CC1)C2
InChIInChI=1S/C20H28O3/c1-18-6-8-19(2)13-16(21)12-15(20(19,14-18)9-7-18)4-3-5-17-22-10-11-23-17/h6,8,12,17H,3-5,7,9-11,13-14H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyVCFVREWNYXWUCI-XUVXKRRUSA-N
MW316.44 g/mol
LogP4.18
Rot. Bonds4

About (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one

(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one (PubChem CID 135045465) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one.

Molecular Properties

Compound Name(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
PubChem CID135045465
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one
SMILESC[C@]12C=C[C@]3(C)CC(=O)C=C(CCCC4OCCO4)[C@@]3(CC1)C2
InChIInChI=1S/C20H28O3/c1-18-6-8-19(2)13-16(21)12-15(20(19,14-18)9-7-18)4-3-5-17-22-10-11-23-17/h6,8,12,17H,3-5,7,9-11,13-14H2,1-2H3/t18-,19+,20+/m0/s1
InChIKeyVCFVREWNYXWUCI-XUVXKRRUSA-N
XLogP4.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4'a-prop-2-enylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 359242
5-(1,3-Dioxolan-2-yl)-4a-methyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 75048510
4'a-methylspiro[1,3-dioxolane-2,7'-4,5,6,8-tetrahydro-3H-naphthalene]-2'-one
CID 134859275
(1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one
CID 134900455
(1R,5S)-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-7-methylidenebicyclo[3.2.1]oct-3-en-2-one
CID 139249585
(7aR)-4-butyl-5-[2-(1,3-dioxolan-2-yl)ethyl]-7a-methyl-6,7-dihydro-1H-inden-2-one
CID 162412577
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429
(4'aR)-4'a-methylspiro[1,3-dioxolane-2,6'-4,5,7,8-tetrahydro-3H-naphthalene]-2'-one
CID 10704259
5-(1,3-Dioxolan-2-yl)-1,4a-dimethyl-3,4,5,6,7,8-hexahydronaphthalen-2-one
CID 68968036
(3S,3aS)-3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 118179605
1-[(13'S)-16'-ethenyl-13'-methylspiro[1,3-dioxolane-2,3'-2,4,6,7,8,12,14,15-octahydro-1H-cyclopenta[a]phenanthrene]-17'-yl]ethanone
CID 121383481
3-ethenyl-3a-methyl-6-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-2,3,4,5,8,9,9a,9b-octahydro-1H-cyclopenta[a]naphthalen-7-one
CID 123959831

Frequently Asked Questions

What is the IUPAC name of (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one?
The IUPAC name of (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one (CID 135045465) is (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one.
What is the SMILES notation for (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one?
The canonical SMILES for (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one is C[C@]12C=C[C@]3(C)CC(=O)C=C(CCCC4OCCO4)[C@@]3(CC1)C2.
What is the InChIKey of (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one?
The InChIKey is VCFVREWNYXWUCI-XUVXKRRUSA-N. The full InChI is InChI=1S/C20H28O3/c1-18-6-8-19(2)13-16(21)12-15(20(19,14-18)9-7-18)4-3-5-17-22-10-11-23-17/h6,8,12,17H,3-5,7,9-11,13-14H2,1-2H3/t18-,19+,20+/m0/s1.
What are the key properties of (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one?
(1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one has a molecular weight of 316.44 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-6,9-dimethyltricyclo[7.2.1.01,6]dodeca-2,7-dien-4-one is sourced from PubChem (CID 135045465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).