(2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

C25H36O6 — CID 163060293

IUPAC(2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCC(=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C25H36O6/c1-15(6-7-23(28)24(4,5)29)8-19-9-16(2)12-25(30-19)13-18(14-26)20-11-21(27)17(3)10-22(20)31-25/h8,10,12-13,19-20,22-23,26,28-29H,6-7,9,11,14H2,1-5H3/t19-,20-,22-,23+,25+/m1/s1
InChIKeyUYCZTXWWUXIANK-IKVVKDJNSA-N
MW432.56 g/mol
LogP3.13
Rot. Bonds6

About (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one

(2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 163060293) has the molecular formula C25H36O6 and a molecular weight of 432.56 g/mol. Its IUPAC name is (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.

Molecular Properties

Compound Name(2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID163060293
Molecular FormulaC25H36O6
Molecular Weight432.56 g/mol
Exact Mass432.25
IUPAC Name(2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESCC(=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1)CC[C@H](O)C(C)(C)O
InChIInChI=1S/C25H36O6/c1-15(6-7-23(28)24(4,5)29)8-19-9-16(2)12-25(30-19)13-18(14-26)20-11-21(27)17(3)10-22(20)31-25/h8,10,12-13,19-20,22-23,26,28-29H,6-7,9,11,14H2,1-5H3/t19-,20-,22-,23+,25+/m1/s1
InChIKeyUYCZTXWWUXIANK-IKVVKDJNSA-N
XLogP3.13
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The IUPAC name of (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 163060293) is (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.
What is the SMILES notation for (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The canonical SMILES for (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is CC(=C[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1)CC[C@H](O)C(C)(C)O.
What is the InChIKey of (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is UYCZTXWWUXIANK-IKVVKDJNSA-N. The full InChI is InChI=1S/C25H36O6/c1-15(6-7-23(28)24(4,5)29)8-19-9-16(2)12-25(30-19)13-18(14-26)20-11-21(27)17(3)10-22(20)31-25/h8,10,12-13,19-20,22-23,26,28-29H,6-7,9,11,14H2,1-5H3/t19-,20-,22-,23+,25+/m1/s1.
What are the key properties of (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
(2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 432.56 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'aR,6S,8'aR)-2-[(5S)-5,6-dihydroxy-2,6-dimethylhept-1-enyl]-4'-(hydroxymethyl)-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 163060293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).