[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate

C30H44O6 — CID 73442964

IUPAC[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate
SMILESC=C(C)CCC/C(C)=C/[C@@H]1C[C@@](C)(OC(=O)CC(C)C)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C30H44O6/c1-19(2)9-8-10-21(5)12-24-16-29(7,36-28(33)11-20(3)4)18-30(34-24)15-23(17-31)25-14-26(32)22(6)13-27(25)35-30/h12-13,15,20,24-25,27,31H,1,8-11,14,16-18H2,2-7H3/b21-12+/t24-,25-,27-,29-,30-/m1/s1
InChIKeyWNAYBGQHONDZGG-ZBYLALFYSA-N
MW500.68 g/mol
LogP5.76
Rot. Bonds9

About [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate

[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate (PubChem CID 73442964) has the molecular formula C30H44O6 and a molecular weight of 500.68 g/mol. Its IUPAC name is [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate.

Molecular Properties

Compound Name[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate
PubChem CID73442964
Molecular FormulaC30H44O6
Molecular Weight500.68 g/mol
Exact Mass500.31
IUPAC Name[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate
SMILESC=C(C)CCC/C(C)=C/[C@@H]1C[C@@](C)(OC(=O)CC(C)C)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C30H44O6/c1-19(2)9-8-10-21(5)12-24-16-29(7,36-28(33)11-20(3)4)18-30(34-24)15-23(17-31)25-14-26(32)22(6)13-27(25)35-30/h12-13,15,20,24-25,27,31H,1,8-11,14,16-18H2,2-7H3/b21-12+/t24-,25-,27-,29-,30-/m1/s1
InChIKeyWNAYBGQHONDZGG-ZBYLALFYSA-N
XLogP5.76
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate?
The IUPAC name of [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate (CID 73442964) is [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate.
What is the SMILES notation for [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate?
The canonical SMILES for [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate is C=C(C)CCC/C(C)=C/[C@@H]1C[C@@](C)(OC(=O)CC(C)C)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1.
What is the InChIKey of [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate?
The InChIKey is WNAYBGQHONDZGG-ZBYLALFYSA-N. The full InChI is InChI=1S/C30H44O6/c1-19(2)9-8-10-21(5)12-24-16-29(7,36-28(33)11-20(3)4)18-30(34-24)15-23(17-31)25-14-26(32)22(6)13-27(25)35-30/h12-13,15,20,24-25,27,31H,1,8-11,14,16-18H2,2-7H3/b21-12+/t24-,25-,27-,29-,30-/m1/s1.
What are the key properties of [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate?
[(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate has a molecular weight of 500.68 g/mol, XLogP of 5.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4'R,4aR,6'S,8aR)-6'-[(1E)-2,6-dimethylhepta-1,6-dienyl]-4-(hydroxymethyl)-4',7-dimethyl-6-oxospiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-4'-yl] 3-methylbutanoate is sourced from PubChem (CID 73442964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).