methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate

C25H38O4 — CID 70672100

IUPACmethyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate
SMILESCOC(=O)CCC=C1CCC=C2[C@@]1(C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C25H38O4/c1-22(2)19-12-13-23(3)18(9-7-11-21(26)27-5)8-6-10-20(23)24(19,4)14-15-25(22)28-16-17-29-25/h9-10,19H,6-8,11-17H2,1-5H3/t19-,23-,24-/m0/s1
InChIKeyTUSPOARXWQOHGJ-IGKWTDBASA-N
MW402.58 g/mol
LogP5.57
Rot. Bonds3

About methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate

methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate (PubChem CID 70672100) has the molecular formula C25H38O4 and a molecular weight of 402.58 g/mol. Its IUPAC name is methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate.

Molecular Properties

Compound Namemethyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate
PubChem CID70672100
Molecular FormulaC25H38O4
Molecular Weight402.58 g/mol
Exact Mass402.28
IUPAC Namemethyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate
SMILESCOC(=O)CCC=C1CCC=C2[C@@]1(C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3
InChIInChI=1S/C25H38O4/c1-22(2)19-12-13-23(3)18(9-7-11-21(26)27-5)8-6-10-20(23)24(19,4)14-15-25(22)28-16-17-29-25/h9-10,19H,6-8,11-17H2,1-5H3/t19-,23-,24-/m0/s1
InChIKeyTUSPOARXWQOHGJ-IGKWTDBASA-N
XLogP5.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.58
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate?
The IUPAC name of methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate (CID 70672100) is methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate.
What is the SMILES notation for methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate?
The canonical SMILES for methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate is COC(=O)CCC=C1CCC=C2[C@@]1(C)CC[C@H]1C(C)(C)C3(CC[C@]21C)OCCO3.
What is the InChIKey of methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate?
The InChIKey is TUSPOARXWQOHGJ-IGKWTDBASA-N. The full InChI is InChI=1S/C25H38O4/c1-22(2)19-12-13-23(3)18(9-7-11-21(26)27-5)8-6-10-20(23)24(19,4)14-15-25(22)28-16-17-29-25/h9-10,19H,6-8,11-17H2,1-5H3/t19-,23-,24-/m0/s1.
What are the key properties of methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate?
methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate has a molecular weight of 402.58 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4'bS,8'aR,10'aS)-4'b,8',8',10'a-tetramethylspiro[1,3-dioxolane-2,7'-3,5,6,8a,9,10-hexahydro-2H-phenanthrene]-1'-ylidene]butanoate is sourced from PubChem (CID 70672100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).