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

C21H34O2 — CID 58100916

IUPAC(4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
SMILESCC[C@]12CCCC=C1[C@@]1(C)CCC3(OCCO3)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C21H34O2/c1-5-20-10-7-6-8-17(20)19(4)12-13-21(22-14-15-23-21)18(2,3)16(19)9-11-20/h8,16H,5-7,9-15H2,1-4H3/t16-,19-,20+/m0/s1
InChIKeyHEAFFMQUEZVOLK-FFZOFVMBSA-N
MW318.50 g/mol
LogP5.47
Rot. Bonds1

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

(4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] (PubChem CID 58100916) has the molecular formula C21H34O2 and a molecular weight of 318.50 g/mol. Its IUPAC name is (4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane].

Molecular Properties

Compound Name(4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
PubChem CID58100916
Molecular FormulaC21H34O2
Molecular Weight318.50 g/mol
Exact Mass318.26
IUPAC Name(4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]
SMILESCC[C@]12CCCC=C1[C@@]1(C)CCC3(OCCO3)C(C)(C)[C@@H]1CC2
InChIInChI=1S/C21H34O2/c1-5-20-10-7-6-8-17(20)19(4)12-13-21(22-14-15-23-21)18(2,3)16(19)9-11-20/h8,16H,5-7,9-15H2,1-4H3/t16-,19-,20+/m0/s1
InChIKeyHEAFFMQUEZVOLK-FFZOFVMBSA-N
XLogP5.47
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.50
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?
The IUPAC name of (4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] (CID 58100916) is (4bS,8aR,10aR)-10a-ethyl-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,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?
The canonical SMILES for (4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] is CC[C@]12CCCC=C1[C@@]1(C)CCC3(OCCO3)C(C)(C)[C@@H]1CC2.
What is the InChIKey of (4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?
The InChIKey is HEAFFMQUEZVOLK-FFZOFVMBSA-N. The full InChI is InChI=1S/C21H34O2/c1-5-20-10-7-6-8-17(20)19(4)12-13-21(22-14-15-23-21)18(2,3)16(19)9-11-20/h8,16H,5-7,9-15H2,1-4H3/t16-,19-,20+/m0/s1.
What are the key properties of (4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane]?
(4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] has a molecular weight of 318.50 g/mol, XLogP of 5.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8aR,10aR)-10a-ethyl-4b,8,8-trimethylspiro[1,2,3,5,6,8a,9,10-octahydrophenanthrene-7,2'-1,3-dioxolane] is sourced from PubChem (CID 58100916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).