(3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene

C23H36O3 — CID 100936080

About (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene

(3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene (PubChem CID 100936080) has the molecular formula C23H36O3 and a molecular weight of 360.54 g/mol. Its IUPAC name is (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene.

Molecular Properties

• Compound Name: (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene
• PubChem CID: 100936080
• Molecular Formula: C23H36O3
• Molecular Weight: 360.54 g/mol
• Exact Mass: 360.27
• IUPAC Name: (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene
• SMILES: C#CCO[C@H]1C[C@H](C(=C)C)[C@@](C)(CCC(OCC)OCC)C(C=C)=C1C
• InChI: InChI=1S/C23H36O3/c1-9-15-26-21-16-20(17(5)6)23(8,19(10-2)18(21)7)14-13-22(24-11-3)25-12-4/h1,10,20-22H,2,5,11-16H2,3-4,6-8H3/t20-,21+,23+/m1/s1
• InChIKey: UCVZYDDILIBCOW-GIWBLDEGSA-N
• XLogP: 5.29
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	360.54
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene?

The IUPAC name of (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene (CID 100936080) is (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene.

What is the SMILES notation for (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene?

The canonical SMILES for (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene is C#CCO[C@H]1C[C@H](C(=C)C)[C@@](C)(CCC(OCC)OCC)C(C=C)=C1C.

What is the InChIKey of (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene?

The InChIKey is UCVZYDDILIBCOW-GIWBLDEGSA-N. The full InChI is InChI=1S/C23H36O3/c1-9-15-26-21-16-20(17(5)6)23(8,19(10-2)18(21)7)14-13-22(24-11-3)25-12-4/h1,10,20-22H,2,5,11-16H2,3-4,6-8H3/t20-,21+,23+/m1/s1.

What are the key properties of (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene?

(3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene has a molecular weight of 360.54 g/mol, XLogP of 5.29, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,6S)-3-(3,3-diethoxypropyl)-2-ethenyl-1,3-dimethyl-4-prop-1-en-2-yl-6-prop-2-ynoxycyclohexene is sourced from PubChem (CID 100936080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).