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

C28H32O5 — CID 175190080

IUPAC(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde
SMILESC[C@H]1[C@@H]2CC/C(=C/O)C(C=O)[C@]2(c2cccc(OCc3ccccc3)c2)CCC12OCCO2
InChIInChI=1S/C28H32O5/c1-20-25-11-10-22(17-29)26(18-30)27(25,12-13-28(20)32-14-15-33-28)23-8-5-9-24(16-23)31-19-21-6-3-2-4-7-21/h2-9,16-18,20,25-26,29H,10-15,19H2,1H3/b22-17-/t20-,25-,26?,27-/m0/s1
InChIKeyBZORUPBWVUZZAK-NMNWLTMSSA-N
MW448.56 g/mol
LogP5.34
Rot. Bonds5

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

(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde (PubChem CID 175190080) has the molecular formula C28H32O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde.

Molecular Properties

Compound Name(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde
PubChem CID175190080
Molecular FormulaC28H32O5
Molecular Weight448.56 g/mol
Exact Mass448.22
IUPAC Name(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde
SMILESC[C@H]1[C@@H]2CC/C(=C/O)C(C=O)[C@]2(c2cccc(OCc3ccccc3)c2)CCC12OCCO2
InChIInChI=1S/C28H32O5/c1-20-25-11-10-22(17-29)26(18-30)27(25,12-13-28(20)32-14-15-33-28)23-8-5-9-24(16-23)31-19-21-6-3-2-4-7-21/h2-9,16-18,20,25-26,29H,10-15,19H2,1H3/b22-17-/t20-,25-,26?,27-/m0/s1
InChIKeyBZORUPBWVUZZAK-NMNWLTMSSA-N
XLogP5.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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

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Related Compounds

(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
N-(3-phenylmethoxyphenyl)-1,4-dioxaspiro[4.5]decane-6-carboxamide
CID 11089893
(1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylic acid
CID 175012436
methyl (1S,4S,4aS,10aR)-1,4-dimethyl-6-phenylmethoxy-3,4,4a,9,10,10a-hexahydro-2H-phenanthrene-1-carboxylate
CID 175012186
(3S,4R)-3-[(dimethylamino)methyl]-4-(3-phenylmethoxyphenyl)oxan-4-ol
CID 15050161
(Z)-3-cyclopropyl-2-methyl-3-(3-phenylmethoxyphenyl)prop-2-enoic acid
CID 174159874
trans-(1S,2S)-2-methoxycarbonyl-2-(3-phenylmethoxyphenyl)cyclopropane-1-carboxylic acid
CID 10172009
[1-(3-phenylmethoxyphenyl)cyclopentyl]methanamine
CID 117451817
2-(3-phenylmethoxyphenyl)-1-(8-thiabicyclo[3.2.1]octan-3-yl)ethanone
CID 171939431
2,2,2-trifluoro-1-[3-methoxy-2-methyl-3-(3-phenylmethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 19935881
4-[4-cyano-4-(3-phenylmethoxyphenyl)cyclohexyl]piperazine-1-carboxylic acid
CID 69453939
8-[3-(naphthalen-2-ylmethoxy)phenyl]-1,4-dioxaspiro[4.5]decan-8-ol
CID 14985908

Frequently Asked Questions

What is the IUPAC name of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde?
The IUPAC name of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde (CID 175190080) is (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde.
What is the SMILES notation for (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde?
The canonical SMILES for (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde is C[C@H]1[C@@H]2CC/C(=C/O)C(C=O)[C@]2(c2cccc(OCc3ccccc3)c2)CCC12OCCO2.
What is the InChIKey of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde?
The InChIKey is BZORUPBWVUZZAK-NMNWLTMSSA-N. The full InChI is InChI=1S/C28H32O5/c1-20-25-11-10-22(17-29)26(18-30)27(25,12-13-28(20)32-14-15-33-28)23-8-5-9-24(16-23)31-19-21-6-3-2-4-7-21/h2-9,16-18,20,25-26,29H,10-15,19H2,1H3/b22-17-/t20-,25-,26?,27-/m0/s1.
What are the key properties of (2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde?
(2'Z,4'aS,5'S,8'aS)-2'-(hydroxymethylidene)-5'-methyl-8'a-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde has a molecular weight of 448.56 g/mol, XLogP of 5.34, 5 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-(3-phenylmethoxyphenyl)spiro[1,3-dioxolane-2,6'-3,4,4a,5,7,8-hexahydro-1H-naphthalene]-1'-carbaldehyde is sourced from PubChem (CID 175190080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).