(4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one

C25H40O4 — CID 169186221

IUPAC(4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESCCCCCCCCCCC1CCCC2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-12-21-13-11-14-25(28-21)17-20(18-26)22-16-23(27)19(2)15-24(22)29-25/h15,17,21-22,24,26H,3-14,16,18H2,1-2H3/t21?,22-,24-,25?/m1/s1
InChIKeyDKOKVOARFOHBNU-WBWDWGEPSA-N
MW404.59 g/mol
LogP5.64
Rot. Bonds10

About (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one

(4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (PubChem CID 169186221) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.

Molecular Properties

Compound Name(4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
PubChem CID169186221
Molecular FormulaC25H40O4
Molecular Weight404.59 g/mol
Exact Mass404.29
IUPAC Name(4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESCCCCCCCCCCC1CCCC2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-12-21-13-11-14-25(28-21)17-20(18-26)22-16-23(27)19(2)15-24(22)29-25/h15,17,21-22,24,26H,3-14,16,18H2,1-2H3/t21?,22-,24-,25?/m1/s1
InChIKeyDKOKVOARFOHBNU-WBWDWGEPSA-N
XLogP5.64
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.59
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The IUPAC name of (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (CID 169186221) is (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.
What is the SMILES notation for (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The canonical SMILES for (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is CCCCCCCCCCC1CCCC2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1.
What is the InChIKey of (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The InChIKey is DKOKVOARFOHBNU-WBWDWGEPSA-N. The full InChI is InChI=1S/C25H40O4/c1-3-4-5-6-7-8-9-10-12-21-13-11-14-25(28-21)17-20(18-26)22-16-23(27)19(2)15-24(22)29-25/h15,17,21-22,24,26H,3-14,16,18H2,1-2H3/t21?,22-,24-,25?/m1/s1.
What are the key properties of (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
(4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one has a molecular weight of 404.59 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-6'-decyl-4-(hydroxymethyl)-7-methylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is sourced from PubChem (CID 169186221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).