(3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol

C23H38O3 — CID 102588555

About (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol

(3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol (PubChem CID 102588555) has the molecular formula C23H38O3 and a molecular weight of 362.55 g/mol. Its IUPAC name is (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol.

Molecular Properties

• Compound Name: (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol
• PubChem CID: 102588555
• Molecular Formula: C23H38O3
• Molecular Weight: 362.55 g/mol
• Exact Mass: 362.28
• IUPAC Name: (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol
• SMILES: C=C/C(C)=C/C[C@@H]1[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]2[C@@H]2C(C)(C)CCC[C@]21C
• InChI: InChI=1S/C23H38O3/c1-9-15(2)11-12-16-22(7)14-10-13-20(3,4)18(22)17-19(23(16,8)24)26-21(5,6)25-17/h9,11,16-19,24H,1,10,12-14H2,2-8H3/b15-11+/t16-,17-,18+,19+,22-,23+/m0/s1
• InChIKey: UKAWDTYXZVAWRD-OXOGUAQRSA-N
• XLogP: 5.24
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	362.55
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol?

The IUPAC name of (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol (CID 102588555) is (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol.

What is the SMILES notation for (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol?

The canonical SMILES for (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol is C=C/C(C)=C/C[C@@H]1[C@@](C)(O)[C@@H]2OC(C)(C)O[C@H]2[C@@H]2C(C)(C)CCC[C@]21C.

What is the InChIKey of (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol?

The InChIKey is UKAWDTYXZVAWRD-OXOGUAQRSA-N. The full InChI is InChI=1S/C23H38O3/c1-9-15(2)11-12-16-22(7)14-10-13-20(3,4)18(22)17-19(23(16,8)24)26-21(5,6)25-17/h9,11,16-19,24H,1,10,12-14H2,2-8H3/b15-11+/t16-,17-,18+,19+,22-,23+/m0/s1.

What are the key properties of (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol?

(3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol has a molecular weight of 362.55 g/mol, XLogP of 5.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,5S,5aR,9aR,9bS)-2,2,4,5a,9,9-hexamethyl-5-[(2E)-3-methylpenta-2,4-dienyl]-5,6,7,8,9a,9b-hexahydro-3aH-naphtho[1,2-d][1,3]dioxol-4-ol is sourced from PubChem (CID 102588555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).