(1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol

C22H34O5 — CID 38351872

IUPAC(1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
SMILESC=C1[C@@H](O)[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@@](C)(CO)CCC[C@@]34C)O[C@@H]2[C@H]1O
InChIInChI=1S/C22H34O5/c1-12-6-7-15-20(3,11-23)8-5-9-21(15,4)14(12)10-22-18(26)16(24)13(2)17(25)19(22)27-22/h6,14-19,23-26H,2,5,7-11H2,1,3-4H3/t14-,15-,16-,17+,18+,19-,20-,21+,22+/m1/s1
InChIKeyGVERAYRFYVBXKO-ZAPKHSMRSA-N
MW378.51 g/mol
LogP1.94
Rot. Bonds3

About (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol

(1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol (PubChem CID 38351872) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol.

Molecular Properties

Compound Name(1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
PubChem CID38351872
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
SMILESC=C1[C@@H](O)[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@@](C)(CO)CCC[C@@]34C)O[C@@H]2[C@H]1O
InChIInChI=1S/C22H34O5/c1-12-6-7-15-20(3,11-23)8-5-9-21(15,4)14(12)10-22-18(26)16(24)13(2)17(25)19(22)27-22/h6,14-19,23-26H,2,5,7-11H2,1,3-4H3/t14-,15-,16-,17+,18+,19-,20-,21+,22+/m1/s1
InChIKeyGVERAYRFYVBXKO-ZAPKHSMRSA-N
XLogP1.94
TPSA93.45 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol with MolForge

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Related Compounds

(1S,2S,3S,5R,6R)-1-[[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
CID 50993856
1-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol
CID 44715289
(1S,2S,5S,6R)-1-[[(1R,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 38354153
[(1S,4aR,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methanol
CID 7478989
5-[5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
CID 85317777
1a-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-2-hydroxy-2,4,5,7b-tetrahydronaphtho[1,2-b]oxiren-6-one
CID 163032441
(1R,3S,5R,7S)-1-[[(1S,4aR,5R,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-5-(hydroxymethyl)-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
CID 45378682
(1S,2S,5R,6S)-1-[[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
CID 122386799
(1R,4aS,4bR,6S,10aR,10bS,12aS)-1-(hydroxymethyl)-2,4b,7,7,10a,12a-hexamethyl-1,4,4a,5,6,6a,8,9,10,10b,11,12-dodecahydrochrysen-6-ol
CID 102500611
(2S,4aS,5R,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 135066668
5-(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)-3-methylpent-1-en-3-ol
CID 15923775
(1S,4aS,5S,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-1-(4-methyl-3-oxopentyl)-1,4,4a,6,7,8-hexahydronaphthalene-2-carboxylic acid
CID 132916746

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
The IUPAC name of (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol (CID 38351872) is (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol.
What is the SMILES notation for (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
The canonical SMILES for (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol is C=C1[C@@H](O)[C@H](O)[C@]2(C[C@@H]3C(C)=CC[C@@H]4[C@@](C)(CO)CCC[C@@]34C)O[C@@H]2[C@H]1O.
What is the InChIKey of (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
The InChIKey is GVERAYRFYVBXKO-ZAPKHSMRSA-N. The full InChI is InChI=1S/C22H34O5/c1-12-6-7-15-20(3,11-23)8-5-9-21(15,4)14(12)10-22-18(26)16(24)13(2)17(25)19(22)27-22/h6,14-19,23-26H,2,5,7-11H2,1,3-4H3/t14-,15-,16-,17+,18+,19-,20-,21+,22+/m1/s1.
What are the key properties of (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol?
(1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol has a molecular weight of 378.51 g/mol, XLogP of 1.94, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,5S,6R)-1-[[(1R,4aS,5S,8aS)-5-(hydroxymethyl)-2,5,8a-trimethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]methyl]-4-methylidene-7-oxabicyclo[4.1.0]heptane-2,3,5-triol is sourced from PubChem (CID 38351872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).