(2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol

C20H34O5 — CID 162974221

IUPAC(2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol
SMILESC=C(C)[C@H]1CC=C(CCC[C@@H](C)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C20H34O5/c1-13(2)16-9-7-15(8-10-16)6-4-5-14(3)11-24-20-19(23)18(22)17(21)12-25-20/h7,14,16-23H,1,4-6,8-12H2,2-3H3/t14-,16+,17-,18+,19-,20-/m1/s1
InChIKeyGURCFOSKFBVVCE-RRWCZSPKSA-N
MW354.49 g/mol
LogP2.55
Rot. Bonds8

About (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol

(2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol (PubChem CID 162974221) has the molecular formula C20H34O5 and a molecular weight of 354.49 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol
PubChem CID162974221
Molecular FormulaC20H34O5
Molecular Weight354.49 g/mol
Exact Mass354.24
IUPAC Name(2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol
SMILESC=C(C)[C@H]1CC=C(CCC[C@@H](C)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC1
InChIInChI=1S/C20H34O5/c1-13(2)16-9-7-15(8-10-16)6-4-5-14(3)11-24-20-19(23)18(22)17(21)12-25-20/h7,14,16-23H,1,4-6,8-12H2,2-3H3/t14-,16+,17-,18+,19-,20-/m1/s1
InChIKeyGURCFOSKFBVVCE-RRWCZSPKSA-N
XLogP2.55
TPSA79.15 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol with MolForge

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Launch Full Analysis

Related Compounds

Perilloside C
CID 73815070
Citronellyl beta-sophoroside
CID 131751330
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
Rhodopin glucoside
CID 447386
2-(4-methyl-3-cyclohexen-1-yl)-2-propanyl-6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 14682777
NCGC00381101-01_C22H40O11_(3E)-7-Hydroxy-3,7-dimethyl-3-octen-1-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
CID 56776227
(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol (CID 162974221) is (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol is C=C(C)[C@H]1CC=C(CCC[C@@H](C)CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)CC1.
What is the InChIKey of (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol?
The InChIKey is GURCFOSKFBVVCE-RRWCZSPKSA-N. The full InChI is InChI=1S/C20H34O5/c1-13(2)16-9-7-15(8-10-16)6-4-5-14(3)11-24-20-19(23)18(22)17(21)12-25-20/h7,14,16-23H,1,4-6,8-12H2,2-3H3/t14-,16+,17-,18+,19-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol?
(2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol has a molecular weight of 354.49 g/mol, XLogP of 2.55, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[(2R)-2-methyl-5-[(4R)-4-prop-1-en-2-ylcyclohexen-1-yl]pentoxy]oxane-3,4,5-triol is sourced from PubChem (CID 162974221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).