p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5

C16H28O7 — CID 57340434

IUPAC(3S,4S,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]([C@@](CC1)(C)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)O
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-/m0/s1
InChIKeyHDVPJYNBUXNSEW-QWXDJCMXSA-N
MW332.39 g/mol
LogP-0.70
Rot. Bonds4

About p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5

p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5 (PubChem CID 57340434) has the molecular formula C16H28O7 and a molecular weight of 332.39 g/mol. Its IUPAC name is (3S,4S,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 Namep-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5
PubChem CID57340434
Molecular FormulaC16H28O7
Molecular Weight332.39 g/mol
Exact Mass332.18
IUPAC Name(3S,4S,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]([C@@](CC1)(C)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)O
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-/m0/s1
InChIKeyHDVPJYNBUXNSEW-QWXDJCMXSA-N
XLogP-0.70
TPSA120.00 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity438

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'}

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Frequently Asked Questions

What is the IUPAC name of p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5?
The IUPAC name of p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5 (CID 57340434) is (3S,4S,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 p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5?
The canonical SMILES for p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5 is CC(C)C1=C[C@@H]([C@@](CC1)(C)O[C@H]2C([C@H]([C@@H](C(O2)CO)O)O)O)O.
What is the InChIKey of p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5?
The InChIKey is HDVPJYNBUXNSEW-QWXDJCMXSA-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-/m0/s1.
What are the key properties of p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5?
p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5 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 p-menth-3-ene-1,2-diol 1-O-B-glucopyranoside, 5 is sourced from PubChem (CID 57340434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).