(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one

C27H30O5 — CID 118291622

IUPAC(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CC/C(=C/O)C(=O)[C@@]2(c2ccc(OCc3ccccc3)cc2)CCC12OCCO2
InChIInChI=1S/C27H30O5/c1-19-24-12-7-21(17-28)25(29)26(24,13-14-27(19)31-15-16-32-27)22-8-10-23(11-9-22)30-18-20-5-3-2-4-6-20/h2-6,8-11,17,19,24,28H,7,12-16,18H2,1H3/b21-17-/t19-,24-,26+/m0/s1
InChIKeyOBLBWLJMSDFGPH-NFSQHGIQSA-N
MW434.53 g/mol
LogP5.10
Rot. Bonds4

About (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one

(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (PubChem CID 118291622) has the molecular formula C27H30O5 and a molecular weight of 434.53 g/mol. Its IUPAC name is (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one.

Molecular Properties

Compound Name(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
PubChem CID118291622
Molecular FormulaC27H30O5
Molecular Weight434.53 g/mol
Exact Mass434.21
IUPAC Name(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one
SMILESC[C@H]1[C@@H]2CC/C(=C/O)C(=O)[C@@]2(c2ccc(OCc3ccccc3)cc2)CCC12OCCO2
InChIInChI=1S/C27H30O5/c1-19-24-12-7-21(17-28)25(29)26(24,13-14-27(19)31-15-16-32-27)22-8-10-23(11-9-22)30-18-20-5-3-2-4-6-20/h2-6,8-11,17,19,24,28H,7,12-16,18H2,1H3/b21-17-/t19-,24-,26+/m0/s1
InChIKeyOBLBWLJMSDFGPH-NFSQHGIQSA-N
XLogP5.10
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.53
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one with MolForge

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Related Compounds

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CID 101083627
CID 101083627
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CID 57045906

Frequently Asked Questions

What is the IUPAC name of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The IUPAC name of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one (CID 118291622) is (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one.
What is the SMILES notation for (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The canonical SMILES for (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one is C[C@H]1[C@@H]2CC/C(=C/O)C(=O)[C@@]2(c2ccc(OCc3ccccc3)cc2)CCC12OCCO2.
What is the InChIKey of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
The InChIKey is OBLBWLJMSDFGPH-NFSQHGIQSA-N. The full InChI is InChI=1S/C27H30O5/c1-19-24-12-7-21(17-28)25(29)26(24,13-14-27(19)31-15-16-32-27)22-8-10-23(11-9-22)30-18-20-5-3-2-4-6-20/h2-6,8-11,17,19,24,28H,7,12-16,18H2,1H3/b21-17-/t19-,24-,26+/m0/s1.
What are the key properties of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one?
(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one has a molecular weight of 434.53 g/mol, XLogP of 5.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(4-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydronaphthalene]-1'-one is sourced from PubChem (CID 118291622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).