6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol

C19H30O4 — CID 59033088

IUPAC6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CCC3CC(O)CC(O)O3)[C@H]2[C@@H](O)C1
InChIInChI=1S/C19H30O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-22H,5-6,8-10H2,1-2H3/t11-,12-,14?,15?,16-,17-,18?,19-/m0/s1
InChIKeyNATSLKLLVIUUOA-GXCVJRBSSA-N
MW322.45 g/mol
LogP2.39
Rot. Bonds3

About 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol

6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol (PubChem CID 59033088) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol.

Molecular Properties

Compound Name6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol
PubChem CID59033088
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol
SMILESC[C@H]1C=C2C=C[C@H](C)[C@H](CCC3CC(O)CC(O)O3)[C@H]2[C@@H](O)C1
InChIInChI=1S/C19H30O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-22H,5-6,8-10H2,1-2H3/t11-,12-,14?,15?,16-,17-,18?,19-/m0/s1
InChIKeyNATSLKLLVIUUOA-GXCVJRBSSA-N
XLogP2.39
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol with MolForge

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Related Compounds

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raspailol B
CID 10385633
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CID 90478327
6-(6,8-Dimethyl-2,4,8,12-tridecatetraenyl)tetrahydro-2,3-dimethyl-2h-pyran-2,4-diol
CID 73835930
[(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-6-ethoxy-4-hydroxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-yl] (2S)-2-methylbutanoate
CID 134835162
(2R,6S)-6-[(2E,4E,6S,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol
CID 134950910
(1S,7S,8S,8aR)-8-[2-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 134976650
(1R,7R,8R,8aS)-8-[2-[(2R,4R,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-methoxyoxan-2-yl]ethyl]-7-methyl-1,2,3,7,8,8a-hexahydronaphthalen-1-ol
CID 134978486
6-[(2E,4E,6S,8E)-6,8-dimethyltrideca-2,4,8,12-tetraenyl]-2,3-dimethyloxane-2,4-diol
CID 135063198

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol?
The IUPAC name of 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol (CID 59033088) is 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol.
What is the SMILES notation for 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol?
The canonical SMILES for 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol is C[C@H]1C=C2C=C[C@H](C)[C@H](CCC3CC(O)CC(O)O3)[C@H]2[C@@H](O)C1.
What is the InChIKey of 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol?
The InChIKey is NATSLKLLVIUUOA-GXCVJRBSSA-N. The full InChI is InChI=1S/C19H30O4/c1-11-7-13-4-3-12(2)16(19(13)17(21)8-11)6-5-15-9-14(20)10-18(22)23-15/h3-4,7,11-12,14-22H,5-6,8-10H2,1-2H3/t11-,12-,14?,15?,16-,17-,18?,19-/m0/s1.
What are the key properties of 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol?
6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol has a molecular weight of 322.45 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]ethyl]oxane-2,4-diol is sourced from PubChem (CID 59033088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).