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

C25H34O5 — CID 118710437

IUPAC(2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESC=C(CCC=C(C)C)[C@H](O)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H34O5/c1-15(2)7-6-8-17(4)24(28)23-9-16(3)12-25(30-23)13-19(14-26)20-11-21(27)18(5)10-22(20)29-25/h7,10,12-13,20,22-24,26,28H,4,6,8-9,11,14H2,1-3,5H3/t20-,22-,23+,24+,25-/m1/s1
InChIKeyNXHLFRSMOKTBBP-VCXBPWIGSA-N
MW414.54 g/mol
LogP3.93
Rot. Bonds6

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

(2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (PubChem CID 118710437) has the molecular formula C25H34O5 and a molecular weight of 414.54 g/mol. Its IUPAC name is (2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.

Molecular Properties

Compound Name(2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
PubChem CID118710437
Molecular FormulaC25H34O5
Molecular Weight414.54 g/mol
Exact Mass414.24
IUPAC Name(2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one
SMILESC=C(CCC=C(C)C)[C@H](O)[C@@H]1CC(C)=C[C@]2(C=C(CO)[C@H]3CC(=O)C(C)=C[C@H]3O2)O1
InChIInChI=1S/C25H34O5/c1-15(2)7-6-8-17(4)24(28)23-9-16(3)12-25(30-23)13-19(14-26)20-11-21(27)18(5)10-22(20)29-25/h7,10,12-13,20,22-24,26,28H,4,6,8-9,11,14H2,1-3,5H3/t20-,22-,23+,24+,25-/m1/s1
InChIKeyNXHLFRSMOKTBBP-VCXBPWIGSA-N
XLogP3.93
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The IUPAC name of (2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one (CID 118710437) is (2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one.
What is the SMILES notation for (2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The canonical SMILES for (2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is C=C(CCC=C(C)C)[C@H](O)[C@@H]1CC(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'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
The InChIKey is NXHLFRSMOKTBBP-VCXBPWIGSA-N. The full InChI is InChI=1S/C25H34O5/c1-15(2)7-6-8-17(4)24(28)23-9-16(3)12-25(30-23)13-19(14-26)20-11-21(27)18(5)10-22(20)29-25/h7,10,12-13,20,22-24,26,28H,4,6,8-9,11,14H2,1-3,5H3/t20-,22-,23+,24+,25-/m1/s1.
What are the key properties of (2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one?
(2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one has a molecular weight of 414.54 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4'aR,6R,8'aR)-4'-(hydroxymethyl)-2-[(1S)-1-hydroxy-6-methyl-2-methylidenehept-5-enyl]-4,7'-dimethylspiro[2,3-dihydropyran-6,2'-5,8a-dihydro-4aH-chromene]-6'-one is sourced from PubChem (CID 118710437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).