(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

C16H28O7 — CID 102257012

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC(C)C1=C[C@H](O)[C@@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h6,8,10-15,17-21H,4-5,7H2,1-3H3/t10-,11+,12-,13+,14-,15+,16+/m1/s1
InChIKeyHDVPJYNBUXNSEW-RARVGVHXSA-N
MW332.39 g/mol
LogP-0.70
Rot. Bonds4

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (PubChem CID 102257012) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
PubChem CID102257012
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol
SMILESCC(C)C1=C[C@H](O)[C@@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h6,8,10-15,17-21H,4-5,7H2,1-3H3/t10-,11+,12-,13+,14-,15+,16+/m1/s1
InChIKeyHDVPJYNBUXNSEW-RARVGVHXSA-N
XLogP-0.70
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.39
LogP ≤ 5-0.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

Perilloside C
CID 73815070
Ncgc00380684-01_C16H28O7_
CID 56776223
(2R,3R,4S,5R,6S)-2-methyl-6-[(2S)-6-methyl-2-[(1S)-4-methylcyclohex-3-en-1-yl]hept-5-en-2-yl]oxyoxane-3,4,5-triol
CID 57384017
(30E,34E)-2,6,10,14,18,22,26,30,34-nonamethyl-36-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexatriaconta-2,30,34-triene-6,10,14,18,22,26,27-heptol
CID 9876222
Terpineol-O-glucopyranoside
CID 170151
2-(Hydroxymethyl)-6-[(4-prop-1-en-2-ylcyclohexen-1-yl)methoxy]oxane-3,4,5-triol
CID 73745655
L-Citronellol glucoside
CID 14239337
2-(4-methyl-3-cyclohexen-1-yl)-2-propanyl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 14682777
(2R,3R,4S,5S,6R)-2-[(1R)-4-[(3S)-3-hydroxybutyl]-3,5,5-trimethylcyclohex-3-en-1-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10904843
(2S,3R,4S,5S,6R)-2-[2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-yloxy]-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
CID 90671008
Staphylionoside E
CID 11211418
(-)-trans-Carveol glucoside
CID 10710378

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol (CID 102257012) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol is CC(C)C1=C[C@H](O)[C@@](C)(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
The InChIKey is HDVPJYNBUXNSEW-RARVGVHXSA-N. The full InChI is InChI=1S/C16H28O7/c1-8(2)9-4-5-16(3,11(18)6-9)23-15-14(21)13(20)12(19)10(7-17)22-15/h6,8,10-15,17-21H,4-5,7H2,1-3H3/t10-,11+,12-,13+,14-,15+,16+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol has a molecular weight of 332.39 g/mol, XLogP of -0.70, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(1S,2S)-2-hydroxy-1-methyl-4-propan-2-ylcyclohex-3-en-1-yl]oxyoxane-3,4,5-triol is sourced from PubChem (CID 102257012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).