(4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one

C19H26O3 — CID 134839539

IUPAC(4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one
SMILESC[C@H]1C2=CC[C@@]3(C)CCC(=O)C=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C19H26O3/c1-13-15-5-7-17(2)6-4-14(20)12-16(17)18(15,3)8-9-19(13)21-10-11-22-19/h5,12-13H,4,6-11H2,1-3H3/t13-,17+,18-/m0/s1
InChIKeyNYGDATKDKKZEOT-VHSSKADRSA-N
MW302.41 g/mol
LogP3.79
Rot. Bonds

About (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one

(4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one (PubChem CID 134839539) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one.

Molecular Properties

Compound Name(4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one
PubChem CID134839539
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one
SMILESC[C@H]1C2=CC[C@@]3(C)CCC(=O)C=C3[C@@]2(C)CCC12OCCO2
InChIInChI=1S/C19H26O3/c1-13-15-5-7-17(2)6-4-14(20)12-16(17)18(15,3)8-9-19(13)21-10-11-22-19/h5,12-13H,4,6-11H2,1-3H3/t13-,17+,18-/m0/s1
InChIKeyNYGDATKDKKZEOT-VHSSKADRSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one?
The IUPAC name of (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one (CID 134839539) is (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one.
What is the SMILES notation for (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one?
The canonical SMILES for (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one is C[C@H]1C2=CC[C@@]3(C)CCC(=O)C=C3[C@@]2(C)CCC12OCCO2.
What is the InChIKey of (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one?
The InChIKey is NYGDATKDKKZEOT-VHSSKADRSA-N. The full InChI is InChI=1S/C19H26O3/c1-13-15-5-7-17(2)6-4-14(20)12-16(17)18(15,3)8-9-19(13)21-10-11-22-19/h5,12-13H,4,6-11H2,1-3H3/t13-,17+,18-/m0/s1.
What are the key properties of (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one?
(4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one has a molecular weight of 302.41 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4bS,8S,10aR)-4b,8,10a-trimethylspiro[1,2,5,6,8,10-hexahydrophenanthrene-7,2'-1,3-dioxolane]-3-one is sourced from PubChem (CID 134839539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).