(4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]

C22H33ClO2 — CID 89257763

About (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]

(4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] (PubChem CID 89257763) has the molecular formula C22H33ClO2 and a molecular weight of 364.96 g/mol. Its IUPAC name is (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane].

Molecular Properties

• Compound Name: (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
• PubChem CID: 89257763
• Molecular Formula: C22H33ClO2
• Molecular Weight: 364.96 g/mol
• Exact Mass: 364.22
• IUPAC Name: (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
• SMILES: CC1(C)C2CC[C@@]3(/C=C/CCl)CCCC=C3[C@@]2(C)CCC12OCCO2
• InChI: InChI=1S/C22H33ClO2/c1-19(2)17-8-11-21(10-6-14-23)9-5-4-7-18(21)20(17,3)12-13-22(19)24-15-16-25-22/h6-7,10,17H,4-5,8-9,11-16H2,1-3H3/b10-6+/t17?,20-,21-/m0/s1
• InChIKey: HCUSAAQPDKJNEV-XNYMVYKASA-N
• XLogP: 5.86
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	364.96
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?

The IUPAC name of (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] (CID 89257763) is (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane].

What is the SMILES notation for (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?

The canonical SMILES for (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] is CC1(C)C2CC[C@@]3(/C=C/CCl)CCCC=C3[C@@]2(C)CCC12OCCO2.

What is the InChIKey of (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?

The InChIKey is HCUSAAQPDKJNEV-XNYMVYKASA-N. The full InChI is InChI=1S/C22H33ClO2/c1-19(2)17-8-11-21(10-6-14-23)9-5-4-7-18(21)20(17,3)12-13-22(19)24-15-16-25-22/h6-7,10,17H,4-5,8-9,11-16H2,1-3H3/b10-6+/t17?,20-,21-/m0/s1.

What are the key properties of (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?

(4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] has a molecular weight of 364.96 g/mol, XLogP of 5.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4bS,10aR)-10a-[(E)-3-chloroprop-1-enyl]-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] is sourced from PubChem (CID 89257763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).