(2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

C27H44O12 — CID 163033046

IUPAC(2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)[C@@H]1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2CCC(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@H]21
InChIInChI=1S/C27H44O12/c1-12(2)15-6-4-14(11-37-27-25(35)23(33)21(31)19(9-29)39-27)16-5-3-13(7-17(15)16)10-36-26-24(34)22(32)20(30)18(8-28)38-26/h7,12,15,17-35H,3-6,8-11H2,1-2H3/t15-,17-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1
InChIKeyVQIXOWSHANMVBC-AVWNUKRNSA-N
MW560.64 g/mol
LogP-1.68
Rot. Bonds9

About (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

(2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 163033046) has the molecular formula C27H44O12 and a molecular weight of 560.64 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID163033046
Molecular FormulaC27H44O12
Molecular Weight560.64 g/mol
Exact Mass560.28
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)[C@@H]1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2CCC(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@H]21
InChIInChI=1S/C27H44O12/c1-12(2)15-6-4-14(11-37-27-25(35)23(33)21(31)19(9-29)39-27)16-5-3-13(7-17(15)16)10-36-26-24(34)22(32)20(30)18(8-28)38-26/h7,12,15,17-35H,3-6,8-11H2,1-2H3/t15-,17-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1
InChIKeyVQIXOWSHANMVBC-AVWNUKRNSA-N
XLogP-1.68
TPSA198.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.64
LogP ≤ 5-1.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

6-propan-2-yl-3-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]cyclohex-2-en-1-one
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CID 10946538
(3S,4S,6S)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 159586267
(3R,6R)-2-(hydroxymethyl)-6-(2-methylpropoxy)oxane-3,4,5-triol
CID 58429897
(2S,3R,4R,5R,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 102431247
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-hydroxyphenyl)methoxy]oxane-3,4,5-triol
CID 102329612
(3S,5S,6R)-2-(hydroxymethyl)-6-phenylmethoxyoxane-3,4,5-triol
CID 45038278
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(4-propan-2-ylcyclohexyl)methoxy]oxane-3,4,5-triol
CID 10426029
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(3-methylbutoxy)oxane-3,4,5-triol
CID 10848285
(2R,3S,4S)-2-(hydroxymethyl)-5-(2-methylpropoxy)oxolane-3,4-diol
CID 123699386
(2S,3S,4S)-2-(hydroxymethyl)-5-phenylmethoxyoxolane-3,4-diol
CID 54063014
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-[(2S)-2-hydroxypropoxy]oxane-3,4,5-triol
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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 163033046) is (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)[C@@H]1CCC(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)=C2CCC(CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)=C[C@H]21.
What is the InChIKey of (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VQIXOWSHANMVBC-AVWNUKRNSA-N. The full InChI is InChI=1S/C27H44O12/c1-12(2)15-6-4-14(11-37-27-25(35)23(33)21(31)19(9-29)39-27)16-5-3-13(7-17(15)16)10-36-26-24(34)22(32)20(30)18(8-28)38-26/h7,12,15,17-35H,3-6,8-11H2,1-2H3/t15-,17-,18+,19+,20+,21+,22-,23-,24+,25+,26+,27+/m0/s1.
What are the key properties of (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 560.64 g/mol, XLogP of -1.68, 9 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-2-[[(8S,8aR)-8-propan-2-yl-5-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3,4,6,7,8,8a-hexahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 163033046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).