(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C31H34O12 — CID 90238101

IUPAC(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](C#Cc2ccc3c(c2)C(CO)(CO)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H34O12/c32-11-23-27(38)29(40)25(36)21(42-23)7-3-15-1-5-17-18-6-2-16(10-20(18)31(13-34,14-35)19(17)9-15)4-8-22-26(37)30(41)28(39)24(12-33)43-22/h1-2,5-6,9-10,21-30,32-41H,11-14H2/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyHRWBBUVQVZMMIT-OPHHTLMESA-N
MW598.60 g/mol
LogP-3.67
Rot. Bonds4

About (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 90238101) has the molecular formula C31H34O12 and a molecular weight of 598.60 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID90238101
Molecular FormulaC31H34O12
Molecular Weight598.60 g/mol
Exact Mass598.21
IUPAC Name(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@H](C#Cc2ccc3c(c2)C(CO)(CO)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C31H34O12/c32-11-23-27(38)29(40)25(36)21(42-23)7-3-15-1-5-17-18-6-2-16(10-20(18)31(13-34,14-35)19(17)9-15)4-8-22-26(37)30(41)28(39)24(12-33)43-22/h1-2,5-6,9-10,21-30,32-41H,11-14H2/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1
InChIKeyHRWBBUVQVZMMIT-OPHHTLMESA-N
XLogP-3.67
TPSA220.76 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500598.60
LogP ≤ 5-3.67
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 90238101) is (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@H](C#Cc2ccc3c(c2)C(CO)(CO)c2cc(C#C[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)ccc2-3)[C@@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HRWBBUVQVZMMIT-OPHHTLMESA-N. The full InChI is InChI=1S/C31H34O12/c32-11-23-27(38)29(40)25(36)21(42-23)7-3-15-1-5-17-18-6-2-16(10-20(18)31(13-34,14-35)19(17)9-15)4-8-22-26(37)30(41)28(39)24(12-33)43-22/h1-2,5-6,9-10,21-30,32-41H,11-14H2/t21-,22-,23-,24-,25-,26-,27-,28-,29-,30-/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 598.60 g/mol, XLogP of -3.67, 4 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-[2-[9,9-bis(hydroxymethyl)-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 90238101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).