(1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one

C30H46O3 — CID 5458796

About (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one

(1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one (PubChem CID 5458796) has the molecular formula C30H46O3 and a molecular weight of 454.70 g/mol. Its IUPAC name is (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one.

Molecular Properties

• Compound Name: (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one
• PubChem CID: 5458796
• Molecular Formula: C30H46O3
• Molecular Weight: 454.70 g/mol
• Exact Mass: 454.34
• IUPAC Name: (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one
• SMILES: C=C(C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)[C@@H]6O[C@@H](OC6=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12
• InChI: InChI=1S/C30H46O3/c1-17(2)18-11-14-27(5)19(18)12-15-28(6)21(27)9-10-22-29(28,7)16-13-20-26(3,4)25-32-23(24(31)33-25)30(20,22)8/h18-23,25H,1,9-16H2,2-8H3/t18-,19-,20-,21+,22-,23+,25-,27-,28+,29+,30-/m0/s1
• InChIKey: JKVLECODSCOIBO-IJXBPPAZSA-N
• XLogP: 7.15
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.70
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one?

The IUPAC name of (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one (CID 5458796) is (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one.

What is the SMILES notation for (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one?

The canonical SMILES for (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one is C=C(C)[C@@H]1CC[C@]2(C)[C@H]3CC[C@@H]4[C@@]5(C)[C@@H]6O[C@@H](OC6=O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@H]12.

What is the InChIKey of (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one?

The InChIKey is JKVLECODSCOIBO-IJXBPPAZSA-N. The full InChI is InChI=1S/C30H46O3/c1-17(2)18-11-14-27(5)19(18)12-15-28(6)21(27)9-10-22-29(28,7)16-13-20-26(3,4)25-32-23(24(31)33-25)30(20,22)8/h18-23,25H,1,9-16H2,2-8H3/t18-,19-,20-,21+,22-,23+,25-,27-,28+,29+,30-/m0/s1.

What are the key properties of (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one?

(1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one has a molecular weight of 454.70 g/mol, XLogP of 7.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,3S,6R,7S,10R,11S,14R,15R,18R,20S)-2,7,14,15,19,19-hexamethyl-10-prop-1-en-2-yl-21,23-dioxahexacyclo[18.2.1.02,18.03,15.06,14.07,11]tricosan-22-one is sourced from PubChem (CID 5458796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).