(2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C30H30O5 — CID 58786137

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cc4cccccc-4c3Cc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H30O5/c31-18-26-27(32)28(33)29(34)30(35-26)22-12-7-10-20(14-22)15-23-17-21-11-5-2-6-13-24(21)25(23)16-19-8-3-1-4-9-19/h1-14,17,26-34H,15-16,18H2/t26-,27-,28+,29-,30+/m1/s1
InChIKeyUNIHNHSXYCGDHY-RLXMVLCYSA-N
MW470.57 g/mol
LogP3.49
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58786137) has the molecular formula C30H30O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58786137
Molecular FormulaC30H30O5
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3cc4cccccc-4c3Cc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H30O5/c31-18-26-27(32)28(33)29(34)30(35-26)22-12-7-10-20(14-22)15-23-17-21-11-5-2-6-13-24(21)25(23)16-19-8-3-1-4-9-19/h1-14,17,26-34H,15-16,18H2/t26-,27-,28+,29-,30+/m1/s1
InChIKeyUNIHNHSXYCGDHY-RLXMVLCYSA-N
XLogP3.49
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.57
LogP ≤ 53.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58786137) is (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(Cc3cc4cccccc-4c3Cc3ccccc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UNIHNHSXYCGDHY-RLXMVLCYSA-N. The full InChI is InChI=1S/C30H30O5/c31-18-26-27(32)28(33)29(34)30(35-26)22-12-7-10-20(14-22)15-23-17-21-11-5-2-6-13-24(21)25(23)16-19-8-3-1-4-9-19/h1-14,17,26-34H,15-16,18H2/t26-,27-,28+,29-,30+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 470.57 g/mol, XLogP of 3.49, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[(1-benzylazulen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58786137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).