(2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one

C17H28O3 — CID 156790369

IUPAC(2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one
SMILESC=CC[C@@H]1C(=O)C[C@H]([C@@]2(C)COC(C)(C)O2)CC[C@@H]1C
InChIInChI=1S/C17H28O3/c1-6-7-14-12(2)8-9-13(10-15(14)18)17(5)11-19-16(3,4)20-17/h6,12-14H,1,7-11H2,2-5H3/t12-,13+,14-,17+/m0/s1
InChIKeyVVJSANVVNUKZBT-QDEZUTFSSA-N
MW280.41 g/mol
LogP3.73
Rot. Bonds3

About (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one

(2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one (PubChem CID 156790369) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one.

Molecular Properties

Compound Name(2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one
PubChem CID156790369
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name(2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one
SMILESC=CC[C@@H]1C(=O)C[C@H]([C@@]2(C)COC(C)(C)O2)CC[C@@H]1C
InChIInChI=1S/C17H28O3/c1-6-7-14-12(2)8-9-13(10-15(14)18)17(5)11-19-16(3,4)20-17/h6,12-14H,1,7-11H2,2-5H3/t12-,13+,14-,17+/m0/s1
InChIKeyVVJSANVVNUKZBT-QDEZUTFSSA-N
XLogP3.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-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

9-Prop-2-enyl-1,4-dioxaspiro[4.6]undecan-8-one
CID 135041189
ethyl (5R,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10567107
ethyl (5S,6S)-5-acetyl-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-7-enoate
CID 10828926
(5R,6R)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one
CID 10922602
cis-methyl (1R,5S)-2-methyl-5-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-6-methylidenecycloheptane-1-carboxylate
CID 11011912
(5S,6S)-6-but-3-enyl-2,2-dimethyl-1,3-dioxaspiro[4.5]decan-8-one
CID 11536026
(5S,6S,7S)-6-but-3-enyl-2,2-dimethyl-7-propan-2-yl-1,3-dioxaspiro[4.5]decan-8-one
CID 11616131
(2S,5R,6R)-6-[2-(1,3-dioxolan-2-yl)ethyl]-5-methyl-2-[(2S)-5-methylhex-5-en-2-yl]cycloheptan-1-one
CID 24786863
7-[2-(1,3-Dioxolan-2-yl)ethyl]bicyclo[3.2.2]non-8-en-6-one
CID 71349525

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one?
The IUPAC name of (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one (CID 156790369) is (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one.
What is the SMILES notation for (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one?
The canonical SMILES for (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one is C=CC[C@@H]1C(=O)C[C@H]([C@@]2(C)COC(C)(C)O2)CC[C@@H]1C.
What is the InChIKey of (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one?
The InChIKey is VVJSANVVNUKZBT-QDEZUTFSSA-N. The full InChI is InChI=1S/C17H28O3/c1-6-7-14-12(2)8-9-13(10-15(14)18)17(5)11-19-16(3,4)20-17/h6,12-14H,1,7-11H2,2-5H3/t12-,13+,14-,17+/m0/s1.
What are the key properties of (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one?
(2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one has a molecular weight of 280.41 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,6R)-3-methyl-2-prop-2-enyl-6-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]cycloheptan-1-one is sourced from PubChem (CID 156790369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).