(2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one

C25H36O5 — CID 163121034

IUPAC(2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESCC1=C[C@H]2O[C@]3(C=C(CO)[C@H]2CC1=O)C[C@@](C)(CC1=CC(C)(C)CCC1)C[C@@H](O)O3
InChIInChI=1S/C25H36O5/c1-16-8-21-19(9-20(16)27)18(14-26)12-25(29-21)15-24(4,13-22(28)30-25)11-17-6-5-7-23(2,3)10-17/h8,10,12,19,21-22,26,28H,5-7,9,11,13-15H2,1-4H3/t19-,21-,22+,24+,25+/m1/s1
InChIKeyBNXDWJTTYJUUGP-KVWZMHGJSA-N
MW416.56 g/mol
LogP4.20
Rot. Bonds3

About (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one

(2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (PubChem CID 163121034) has the molecular formula C25H36O5 and a molecular weight of 416.56 g/mol. Its IUPAC name is (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.

Molecular Properties

Compound Name(2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
PubChem CID163121034
Molecular FormulaC25H36O5
Molecular Weight416.56 g/mol
Exact Mass416.26
IUPAC Name(2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESCC1=C[C@H]2O[C@]3(C=C(CO)[C@H]2CC1=O)C[C@@](C)(CC1=CC(C)(C)CCC1)C[C@@H](O)O3
InChIInChI=1S/C25H36O5/c1-16-8-21-19(9-20(16)27)18(14-26)12-25(29-21)15-24(4,13-22(28)30-25)11-17-6-5-7-23(2,3)10-17/h8,10,12,19,21-22,26,28H,5-7,9,11,13-15H2,1-4H3/t19-,21-,22+,24+,25+/m1/s1
InChIKeyBNXDWJTTYJUUGP-KVWZMHGJSA-N
XLogP4.20
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The IUPAC name of (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (CID 163121034) is (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.
What is the SMILES notation for (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The canonical SMILES for (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is CC1=C[C@H]2O[C@]3(C=C(CO)[C@H]2CC1=O)C[C@@](C)(CC1=CC(C)(C)CCC1)C[C@@H](O)O3.
What is the InChIKey of (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The InChIKey is BNXDWJTTYJUUGP-KVWZMHGJSA-N. The full InChI is InChI=1S/C25H36O5/c1-16-8-21-19(9-20(16)27)18(14-26)12-25(29-21)15-24(4,13-22(28)30-25)11-17-6-5-7-23(2,3)10-17/h8,10,12,19,21-22,26,28H,5-7,9,11,13-15H2,1-4H3/t19-,21-,22+,24+,25+/m1/s1.
What are the key properties of (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
(2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one has a molecular weight of 416.56 g/mol, XLogP of 4.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4'S,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-6'-hydroxy-4-(hydroxymethyl)-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is sourced from PubChem (CID 163121034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).