(2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol

C31H36O10 — CID 165050362

About (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol (PubChem CID 165050362) has the molecular formula C31H36O10 and a molecular weight of 568.62 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol
• PubChem CID: 165050362
• Molecular Formula: C31H36O10
• Molecular Weight: 568.62 g/mol
• Exact Mass: 568.23
• IUPAC Name: (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol
• SMILES: CC#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.OC[C@H]1O[C@H](C#Cc2ccc3c(c2)CCc2ccccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C22H22O5.C9H14O5/c23-12-19-21(25)22(26)20(24)18(27-19)10-6-13-5-9-17-15(11-13)8-7-14-3-1-2-4-16(14)17;1-2-3-5-7(11)9(13)8(12)6(4-10)14-5/h1-5,9,11,18-26H,7-8,12H2;5-13H,4H2,1H3/t18-,19-,20-,21-,22-;5-,6-,7-,8-,9-/m11/s1
• InChIKey: POJKFPBNTXDAKR-XRQMKIHJSA-N
• XLogP: -1.50
• TPSA: 180.30 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.62
LogP ≤ 5	-1.50
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol?

The IUPAC name of (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol (CID 165050362) is (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol.

What is the SMILES notation for (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol?

The canonical SMILES for (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol is CC#C[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O.OC[C@H]1O[C@H](C#Cc2ccc3c(c2)CCc2ccccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol?

The InChIKey is POJKFPBNTXDAKR-XRQMKIHJSA-N. The full InChI is InChI=1S/C22H22O5.C9H14O5/c23-12-19-21(25)22(26)20(24)18(27-19)10-6-13-5-9-17-15(11-13)8-7-14-3-1-2-4-16(14)17;1-2-3-5-7(11)9(13)8(12)6(4-10)14-5/h1-5,9,11,18-26H,7-8,12H2;5-13H,4H2,1H3/t18-,19-,20-,21-,22-;5-,6-,7-,8-,9-/m11/s1.

What are the key properties of (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol?

(2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol has a molecular weight of 568.62 g/mol, XLogP of -1.50, 2 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,6R)-2-[2-(9,10-dihydrophenanthren-2-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-prop-1-ynyloxane-3,4,5-triol is sourced from PubChem (CID 165050362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).