(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol

C27H44O7 — CID 172869068

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol
SMILESCCCCCc1cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C27H44O7/c1-5-6-7-8-17-12-20(29)23(19-11-16(4)9-10-18(19)15(2)3)21(13-17)33-27-26(32)25(31)24(30)22(14-28)34-27/h12-13,15-16,18-19,22,24-32H,5-11,14H2,1-4H3/t16-,18+,19-,22-,24-,25+,26-,27-/m1/s1
InChIKeyFPKXMWAECQSIOW-XMFAGKBYSA-N
MW480.64 g/mol
LogP3.48
Rot. Bonds9

About (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol (PubChem CID 172869068) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol
PubChem CID172869068
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol
SMILESCCCCCc1cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1
InChIInChI=1S/C27H44O7/c1-5-6-7-8-17-12-20(29)23(19-11-16(4)9-10-18(19)15(2)3)21(13-17)33-27-26(32)25(31)24(30)22(14-28)34-27/h12-13,15-16,18-19,22,24-32H,5-11,14H2,1-4H3/t16-,18+,19-,22-,24-,25+,26-,27-/m1/s1
InChIKeyFPKXMWAECQSIOW-XMFAGKBYSA-N
XLogP3.48
TPSA119.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol with MolForge

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Related Compounds

1,3-dimethoxy-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylbenzene
CID 170456930
5-butyl-2-[(1R,2S)-4-methyl-2-propan-2-ylcyclopentyl]benzene-1,3-diol
CID 168900277
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 140910893
2-O-[(6aR,9S,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,9,10,10a-hexahydrobenzo[c]chromen-1-yl] 1-O-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenyl] oxalate
CID 172870027
(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5R,6R)-2-[(2S,3R,4S,5R,6R)-2-[3-[(2R,3S,4R,5S,6S)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-[(1S)-3-methylcyclohex-2-en-1-yl]-5-pentylphenoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 166661533
(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxan-4-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol;bis((2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentylphenoxy]oxane-3,4,5-triol);(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-pentyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol
CID 165023885
3-[2-[[(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl]oxy]ethoxy]-2-[(1R,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenol
CID 172869989
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(5-methyl-2-propan-2-ylcyclohexyl)oxyoxane-3,4,5-triol
CID 139767332
2-(5-methyl-2-propan-2-ylcyclohexyl)-5-(3,3,3-trifluoropropyl)benzene-1,3-diol
CID 171490572
2-(4-fluoro-5-methyl-2-propan-2-ylcyclohexyl)-5-pentylbenzene-1,3-diol
CID 171490597
2-(hydroxymethyl)-6-[[3,4,5-trihydroxy-6-[(6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl)oxy]oxan-2-yl]methoxy]oxane-3,4,5-triol
CID 172873399
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyoxan-2-yl]methoxy]oxane-3,4,5-triol
CID 101377944

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol (CID 172869068) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol is CCCCCc1cc(O)c([C@@H]2C[C@H](C)CC[C@H]2C(C)C)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol?
The InChIKey is FPKXMWAECQSIOW-XMFAGKBYSA-N. The full InChI is InChI=1S/C27H44O7/c1-5-6-7-8-17-12-20(29)23(19-11-16(4)9-10-18(19)15(2)3)21(13-17)33-27-26(32)25(31)24(30)22(14-28)34-27/h12-13,15-16,18-19,22,24-32H,5-11,14H2,1-4H3/t16-,18+,19-,22-,24-,25+,26-,27-/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol has a molecular weight of 480.64 g/mol, XLogP of 3.48, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[3-hydroxy-2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]-5-pentylphenoxy]oxane-3,4,5-triol is sourced from PubChem (CID 172869068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).