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

C26H38O5 — CID 102136363

IUPAC(2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESCO[C@@H]1C[C@@](C)(CC2=CC(C)(C)CCC2)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C26H38O5/c1-17-9-22-20(10-21(17)28)19(15-27)13-26(30-22)16-25(4,14-23(29-5)31-26)12-18-7-6-8-24(2,3)11-18/h9,11,13,20,22-23,27H,6-8,10,12,14-16H2,1-5H3/t20-,22-,23+,25-,26+/m1/s1
InChIKeyMCVWNQNHJWTLJN-ZZMIMLCOSA-N
MW430.59 g/mol
LogP4.85
Rot. Bonds4

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

(2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (PubChem CID 102136363) has the molecular formula C26H38O5 and a molecular weight of 430.59 g/mol. Its IUPAC name is (2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.

Molecular Properties

Compound Name(2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
PubChem CID102136363
Molecular FormulaC26H38O5
Molecular Weight430.59 g/mol
Exact Mass430.27
IUPAC Name(2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one
SMILESCO[C@@H]1C[C@@](C)(CC2=CC(C)(C)CCC2)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C26H38O5/c1-17-9-22-20(10-21(17)28)19(15-27)13-26(30-22)16-25(4,14-23(29-5)31-26)12-18-7-6-8-24(2,3)11-18/h9,11,13,20,22-23,27H,6-8,10,12,14-16H2,1-5H3/t20-,22-,23+,25-,26+/m1/s1
InChIKeyMCVWNQNHJWTLJN-ZZMIMLCOSA-N
XLogP4.85
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-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'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The IUPAC name of (2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one (CID 102136363) is (2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one.
What is the SMILES notation for (2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The canonical SMILES for (2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is CO[C@@H]1C[C@@](C)(CC2=CC(C)(C)CCC2)C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1.
What is the InChIKey of (2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
The InChIKey is MCVWNQNHJWTLJN-ZZMIMLCOSA-N. The full InChI is InChI=1S/C26H38O5/c1-17-9-22-20(10-21(17)28)19(15-27)13-26(30-22)16-25(4,14-23(29-5)31-26)12-18-7-6-8-24(2,3)11-18/h9,11,13,20,22-23,27H,6-8,10,12,14-16H2,1-5H3/t20-,22-,23+,25-,26+/m1/s1.
What are the key properties of (2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one?
(2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one has a molecular weight of 430.59 g/mol, XLogP of 4.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4'R,4aR,6'S,8aR)-4'-[(3,3-dimethylcyclohexen-1-yl)methyl]-4-(hydroxymethyl)-6'-methoxy-4',7-dimethylspiro[5,8a-dihydro-4aH-chromene-2,2'-oxane]-6-one is sourced from PubChem (CID 102136363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).