(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

C17H22O3 — CID 23229916

IUPAC(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
SMILESCC1(C)COC([C@]23C4C5C=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-GTWZVQSKSA-N
MW274.36 g/mol
LogP2.41
Rot. Bonds1

About (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

(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 (PubChem CID 23229916) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID23229916
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name(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
SMILESCC1(C)COC([C@]23C4C5C=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-GTWZVQSKSA-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,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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1(C)COC([C@]23C4C5C=CC[C@@H]5[C@H]2CC(=O)[C@@H]43)OC1.
What is the InChIKey of (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?
The InChIKey is KVANMOOTUTWMMJ-GTWZVQSKSA-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,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,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,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 23229916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).