(2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C28H32O6 — CID 155076028

IUPAC(2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc2c(c1)C1(CCC(C)(O)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2
InChIInChI=1S/C28H32O6/c1-16-3-6-18-19-7-4-17(5-8-22-24(30)26(32)25(31)23(15-29)34-22)14-21(19)28(20(18)13-16)11-9-27(2,33)10-12-28/h3-4,6-7,13-14,22-26,29-33H,9-12,15H2,1-2H3/t22-,23-,24-,25-,26-,27?,28?/m1/s1
InChIKeyCXIAMKPMHOZCGK-WTEBGUTGSA-N
MW464.56 g/mol
LogP1.78
Rot. Bonds1

About (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155076028) has the molecular formula C28H32O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID155076028
Molecular FormulaC28H32O6
Molecular Weight464.56 g/mol
Exact Mass464.22
IUPAC Name(2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc2c(c1)C1(CCC(C)(O)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2
InChIInChI=1S/C28H32O6/c1-16-3-6-18-19-7-4-17(5-8-22-24(30)26(32)25(31)23(15-29)34-22)14-21(19)28(20(18)13-16)11-9-27(2,33)10-12-28/h3-4,6-7,13-14,22-26,29-33H,9-12,15H2,1-2H3/t22-,23-,24-,25-,26-,27?,28?/m1/s1
InChIKeyCXIAMKPMHOZCGK-WTEBGUTGSA-N
XLogP1.78
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4R,5S,6R)-2-[2-[9,9-difluoro-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 76684333
2-[2-[9,9-Difluoro-7-[2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123660067
(2R,3S,4S,5S,6R)-2-[2-[9,9-difluoro-7-[2-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]fluoren-2-yl]ethynyl]-6-(2-hydroxyethyl)oxane-3,4,5-triol
CID 126704230
(2R,3S,4R,5S,6R)-2-[2-[7-[2-[(2R,3S,4S,6S)-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]ethynyl]-9,9-difluorofluoren-2-yl]ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 134570628
(2R,4R,5S)-2-[2-[9,9-difluoro-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 162592955
(2S,3R,4R,5S,6R)-2-[3-[[4-[2-(1-hydroxycyclohexyl)ethynyl]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16065231
(2S,3R,4R,5S,6R)-2-[3-[[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 16065370
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[2-[1-(hydroxymethyl)cyclopentyl]ethynyl]phenyl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 16065371
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[[4-[2-(1-methoxycyclopentyl)ethynyl]phenyl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 16065506
2-[4-[9-[4-(2-Hydroxyethoxy)cyclohexyl]fluoren-9-yl]cyclohexyl]oxyethanol
CID 57823626
(13S,17S)-16-[2-(2-hydroxyethoxy)ethyl]-3,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-ol
CID 58765090
4,4'-[9,9-bis[2-[2-(2-methoxyethoxy)ethoxy]ethyl]-9H-fluorene-2,7-diyl]bis(2-methyl-3-butyn-2-ol)
CID 67248833

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155076028) is (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc2c(c1)C1(CCC(C)(O)CC1)c1cc(C#C[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)ccc1-2.
What is the InChIKey of (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CXIAMKPMHOZCGK-WTEBGUTGSA-N. The full InChI is InChI=1S/C28H32O6/c1-16-3-6-18-19-7-4-17(5-8-22-24(30)26(32)25(31)23(15-29)34-22)14-21(19)28(20(18)13-16)11-9-27(2,33)10-12-28/h3-4,6-7,13-14,22-26,29-33H,9-12,15H2,1-2H3/t22-,23-,24-,25-,26-,27?,28?/m1/s1.
What are the key properties of (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 464.56 g/mol, XLogP of 1.78, 1 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5S,6R)-2-[2-(1-hydroxy-1,7'-dimethylspiro[cyclohexane-4,9'-fluorene]-2'-yl)ethynyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155076028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).