(4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one

C23H36O5 — CID 134870494

IUPAC(4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one
SMILESCCOCCOCC12CC=C3[C@H](C)C4(CC[C@]3(C)C1CC(=O)CC2)OCCO4
InChIInChI=1S/C23H36O5/c1-4-25-11-12-26-16-22-7-5-18(24)15-20(22)21(3)9-10-23(27-13-14-28-23)17(2)19(21)6-8-22/h6,17,20H,4-5,7-16H2,1-3H3/t17-,20?,21-,22?/m0/s1
InChIKeyIQEHHEQQYMALGK-SWYDAUSRSA-N
MW392.54 g/mol
LogP3.90
Rot. Bonds6

About (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one

(4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one (PubChem CID 134870494) has the molecular formula C23H36O5 and a molecular weight of 392.54 g/mol. Its IUPAC name is (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one.

Molecular Properties

Compound Name(4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one
PubChem CID134870494
Molecular FormulaC23H36O5
Molecular Weight392.54 g/mol
Exact Mass392.26
IUPAC Name(4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one
SMILESCCOCCOCC12CC=C3[C@H](C)C4(CC[C@]3(C)C1CC(=O)CC2)OCCO4
InChIInChI=1S/C23H36O5/c1-4-25-11-12-26-16-22-7-5-18(24)15-20(22)21(3)9-10-23(27-13-14-28-23)17(2)19(21)6-8-22/h6,17,20H,4-5,7-16H2,1-3H3/t17-,20?,21-,22?/m0/s1
InChIKeyIQEHHEQQYMALGK-SWYDAUSRSA-N
XLogP3.90
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one?
The IUPAC name of (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one (CID 134870494) is (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one.
What is the SMILES notation for (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one?
The canonical SMILES for (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one is CCOCCOCC12CC=C3[C@H](C)C4(CC[C@]3(C)C1CC(=O)CC2)OCCO4.
What is the InChIKey of (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one?
The InChIKey is IQEHHEQQYMALGK-SWYDAUSRSA-N. The full InChI is InChI=1S/C23H36O5/c1-4-25-11-12-26-16-22-7-5-18(24)15-20(22)21(3)9-10-23(27-13-14-28-23)17(2)19(21)6-8-22/h6,17,20H,4-5,7-16H2,1-3H3/t17-,20?,21-,22?/m0/s1.
What are the key properties of (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one?
(4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one has a molecular weight of 392.54 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4bR,8S)-10a-(2-ethoxyethoxymethyl)-4b,8-dimethylspiro[1,2,4,4a,5,6,8,10-octahydrophenanthrene-7,2'-1,3-dioxolane]-3-one is sourced from PubChem (CID 134870494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).