(3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol

C19H32O3 — CID 59492071

IUPAC(3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol
SMILESCC[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2O)C=C[C@@H]1C
InChIInChI=1S/C19H32O3/c1-4-15(20)11-16(21)7-8-17-13(3)5-6-14-9-12(2)10-18(22)19(14)17/h5-6,9,12-13,15-22H,4,7-8,10-11H2,1-3H3/t12-,13-,15-,16+,17-,18-,19-/m0/s1
InChIKeyQKMHUDUGJSAHAF-MPONPYIASA-N
MW308.46 g/mol
LogP3.05
Rot. Bonds6

About (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol

(3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol (PubChem CID 59492071) has the molecular formula C19H32O3 and a molecular weight of 308.46 g/mol. Its IUPAC name is (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol.

Molecular Properties

Compound Name(3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol
PubChem CID59492071
Molecular FormulaC19H32O3
Molecular Weight308.46 g/mol
Exact Mass308.24
IUPAC Name(3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol
SMILESCC[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2O)C=C[C@@H]1C
InChIInChI=1S/C19H32O3/c1-4-15(20)11-16(21)7-8-17-13(3)5-6-14-9-12(2)10-18(22)19(14)17/h5-6,9,12-13,15-22H,4,7-8,10-11H2,1-3H3/t12-,13-,15-,16+,17-,18-,19-/m0/s1
InChIKeyQKMHUDUGJSAHAF-MPONPYIASA-N
XLogP3.05
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.46
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol?
The IUPAC name of (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol (CID 59492071) is (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol.
What is the SMILES notation for (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol?
The canonical SMILES for (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol is CC[C@H](O)C[C@H](O)CC[C@@H]1[C@@H]2C(=C[C@H](C)C[C@@H]2O)C=C[C@@H]1C.
What is the InChIKey of (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol?
The InChIKey is QKMHUDUGJSAHAF-MPONPYIASA-N. The full InChI is InChI=1S/C19H32O3/c1-4-15(20)11-16(21)7-8-17-13(3)5-6-14-9-12(2)10-18(22)19(14)17/h5-6,9,12-13,15-22H,4,7-8,10-11H2,1-3H3/t12-,13-,15-,16+,17-,18-,19-/m0/s1.
What are the key properties of (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol?
(3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol has a molecular weight of 308.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-1-[(1S,2S,6R,8S,8aR)-8-hydroxy-2,6-dimethyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]heptane-3,5-diol is sourced from PubChem (CID 59492071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).