(1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

C26H40O8 — CID 10345090

IUPAC(1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC=C1C[C@@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O8/c1-14(8-11-32-23-21(30)20(29)19(28)18(13-27)33-23)6-7-16-15(2)12-17-22-25(16,3)9-5-10-26(22,4)24(31)34-17/h8,16-23,27-30H,2,5-7,9-13H2,1,3-4H3/b14-8+/t16-,17-,18+,19+,20-,21+,22+,23+,25+,26-/m0/s1
InChIKeyWJJRNMHMKGBFPO-LXBBAHLRSA-N
MW480.60 g/mol
LogP1.84
Rot. Bonds7

About (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one

(1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (PubChem CID 10345090) has the molecular formula C26H40O8 and a molecular weight of 480.60 g/mol. Its IUPAC name is (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.

Molecular Properties

Compound Name(1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
PubChem CID10345090
Molecular FormulaC26H40O8
Molecular Weight480.60 g/mol
Exact Mass480.27
IUPAC Name(1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one
SMILESC=C1C[C@@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C26H40O8/c1-14(8-11-32-23-21(30)20(29)19(28)18(13-27)33-23)6-7-16-15(2)12-17-22-25(16,3)9-5-10-26(22,4)24(31)34-17/h8,16-23,27-30H,2,5-7,9-13H2,1,3-4H3/b14-8+/t16-,17-,18+,19+,20-,21+,22+,23+,25+,26-/m0/s1
InChIKeyWJJRNMHMKGBFPO-LXBBAHLRSA-N
XLogP1.84
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.60
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one with MolForge

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Related Compounds

(2R,3R,4S,5S,6R)-2-[(E)-5-[(1S,4S,4aR,6S,8aR)-4,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10390618
2-[5-(3,6-dihydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162996953
(2R,3R,4S,5S,6R)-2-[5-[(1R,4aR,5S,6R,8aS)-5-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxymethyl]-6-hydroxy-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163064289
2-[[8-hydroxy-5-(5-hydroxy-3-methylpent-3-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163050756
2-[5-[4-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpentoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 85082488
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 5-(5-hydroxy-3-methylpent-3-enyl)-1,4a,6-trimethyl-8-oxo-3,4,5,8a-tetrahydro-2H-naphthalene-1-carboxylate
CID 78088311
2-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetaldehyde
CID 102054484
(6R,10R,14R,18R,22S,26E,30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,26,30,34-tetraene-6,10,14,18,22-pentol
CID 124871371
2-[[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
CID 18688995
(2R,3S,4S,5S,6R)-2-[[(2R,4S,4aS,7S,8aR)-7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95224913
(2R,3R,4S,5S,6R)-2-[[(1R,4aS,5R,8aR)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 163071582
2-(hydroxymethyl)-6-[[5-(3-hydroxy-3-methylpent-4-enyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-1-yl]methoxy]oxane-3,4,5-triol
CID 162989973

Frequently Asked Questions

What is the IUPAC name of (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The IUPAC name of (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one (CID 10345090) is (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one.
What is the SMILES notation for (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The canonical SMILES for (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is C=C1C[C@@H]2OC(=O)[C@@]3(C)CCC[C@@](C)([C@@H]23)[C@H]1CC/C(C)=C/CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
The InChIKey is WJJRNMHMKGBFPO-LXBBAHLRSA-N. The full InChI is InChI=1S/C26H40O8/c1-14(8-11-32-23-21(30)20(29)19(28)18(13-27)33-23)6-7-16-15(2)12-17-22-25(16,3)9-5-10-26(22,4)24(31)34-17/h8,16-23,27-30H,2,5-7,9-13H2,1,3-4H3/b14-8+/t16-,17-,18+,19+,20-,21+,22+,23+,25+,26-/m0/s1.
What are the key properties of (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one?
(1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one has a molecular weight of 480.60 g/mol, XLogP of 1.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,8R,9S,12R)-4,8-dimethyl-10-methylidene-9-[(E)-3-methyl-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypent-3-enyl]-2-oxatricyclo[6.3.1.04,12]dodecan-3-one is sourced from PubChem (CID 10345090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).