(1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one

C17H22O3 — CID 11108560

IUPAC(1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
SMILESCC1(C)COC([C@]23[C@@H]4[C@@H]5C=CC[C@@H]5[C@H]2CC(=O)[C@@H]43)OC1
InChIInChI=1S/C17H22O3/c1-16(2)7-19-15(20-8-16)17-11-6-12(18)14(17)13(17)10-5-3-4-9(10)11/h3,5,9-11,13-15H,4,6-8H2,1-2H3/t9-,10+,11+,13+,14-,17-/m0/s1
InChIKeyKVANMOOTUTWMMJ-KZGIPYOPSA-N
MW274.36 g/mol
LogP2.41
Rot. Bonds1

About (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one

(1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one (PubChem CID 11108560) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one.

Molecular Properties

Compound Name(1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
PubChem CID11108560
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
SMILESCC1(C)COC([C@]23[C@@H]4[C@@H]5C=CC[C@@H]5[C@H]2CC(=O)[C@@H]43)OC1
InChIInChI=1S/C17H22O3/c1-16(2)7-19-15(20-8-16)17-11-6-12(18)14(17)13(17)10-5-3-4-9(10)11/h3,5,9-11,13-15H,4,6-8H2,1-2H3/t9-,10+,11+,13+,14-,17-/m0/s1
InChIKeyKVANMOOTUTWMMJ-KZGIPYOPSA-N
XLogP2.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-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

(1R,3aS,3bR,6aS,7aS)-1-[3-(1,3-dioxan-2-yl)propyl]-4,4,6a-trimethyl-1,2,3,3a,3b,7a-hexahydrocyclopenta[a]pentalen-7-one
CID 162402218
(1S,2R,5S,6S,7R)-5,6-bis(1-ethoxyethoxymethyl)tricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11245112
(3aS,3bR,6aS,7aR)-6a-(5,5-dimethyl-1,3-dioxan-2-yl)-3a,3b,4,6,7,7a-hexahydro-3H-cyclopenta[a]pentalen-5-one
CID 11747823
(1R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one
CID 23229916

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one?
The IUPAC name of (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one (CID 11108560) is (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one.
What is the SMILES notation for (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one?
The canonical SMILES for (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one is CC1(C)COC([C@]23[C@@H]4[C@@H]5C=CC[C@@H]5[C@H]2CC(=O)[C@@H]43)OC1.
What is the InChIKey of (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one?
The InChIKey is KVANMOOTUTWMMJ-KZGIPYOPSA-N. The full InChI is InChI=1S/C17H22O3/c1-16(2)7-19-15(20-8-16)17-11-6-12(18)14(17)13(17)10-5-3-4-9(10)11/h3,5,9-11,13-15H,4,6-8H2,1-2H3/t9-,10+,11+,13+,14-,17-/m0/s1.
What are the key properties of (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one?
(1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one has a molecular weight of 274.36 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S,7R,8S)-3-(5,5-dimethyl-1,3-dioxan-2-yl)tetracyclo[6.3.0.02,4.03,7]undec-10-en-5-one is sourced from PubChem (CID 11108560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).