(2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one

C25H34O4 — CID 44542224

IUPAC(2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESC=C(C)CCC/C(C)=C/[C@H]1CC(=C)C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1
InChIInChI=1S/C25H34O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h9,11,14,21-22,24,26H,1,4,6-8,10,12-13,15H2,2-3,5H3/b17-9+/t21-,22-,24-,25+/m0/s1
InChIKeyUIVQQXWRQITZJI-ATUMTDQDSA-N
MW398.54 g/mol
LogP4.96
Rot. Bonds6

About (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one

(2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (PubChem CID 44542224) has the molecular formula C25H34O4 and a molecular weight of 398.54 g/mol. Its IUPAC name is (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.

Molecular Properties

Compound Name(2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
PubChem CID44542224
Molecular FormulaC25H34O4
Molecular Weight398.54 g/mol
Exact Mass398.25
IUPAC Name(2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESC=C(C)CCC/C(C)=C/[C@H]1CC(=C)C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1
InChIInChI=1S/C25H34O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h9,11,14,21-22,24,26H,1,4,6-8,10,12-13,15H2,2-3,5H3/b17-9+/t21-,22-,24-,25+/m0/s1
InChIKeyUIVQQXWRQITZJI-ATUMTDQDSA-N
XLogP4.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The IUPAC name of (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (CID 44542224) is (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.
What is the SMILES notation for (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The canonical SMILES for (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is C=C(C)CCC/C(C)=C/[C@H]1CC(=C)C[C@@]2(C=C(CO)[C@@H]3CC(=O)C(C)=C[C@@H]3O2)O1.
What is the InChIKey of (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The InChIKey is UIVQQXWRQITZJI-ATUMTDQDSA-N. The full InChI is InChI=1S/C25H34O4/c1-16(2)7-6-8-17(3)9-21-10-18(4)13-25(28-21)14-20(15-26)22-12-23(27)19(5)11-24(22)29-25/h9,11,14,21-22,24,26H,1,4,6-8,10,12-13,15H2,2-3,5H3/b17-9+/t21-,22-,24-,25+/m0/s1.
What are the key properties of (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
(2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one has a molecular weight of 398.54 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aS,6'R,8aS)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-7-methyl-4'-methylidenespiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is sourced from PubChem (CID 44542224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).