[(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate

C16H24O5 — CID 18607512

IUPAC[(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate
SMILESC/C(C#C[C@]1(OC(=O)O)[C@H](C)C[C@@H](O)CC1(C)C)=C\CO
InChIInChI=1S/C16H24O5/c1-11(6-8-17)5-7-16(21-14(19)20)12(2)9-13(18)10-15(16,3)4/h6,12-13,17-18H,8-10H2,1-4H3,(H,19,20)/b11-6+/t12-,13-,16+/m1/s1
InChIKeyPOZURNQSVOIIOQ-JQIZJCRQSA-N
MW296.36 g/mol
LogP2.18
Rot. Bonds2

About [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate

[(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate (PubChem CID 18607512) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate.

Molecular Properties

Compound Name[(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate
PubChem CID18607512
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name[(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate
SMILESC/C(C#C[C@]1(OC(=O)O)[C@H](C)C[C@@H](O)CC1(C)C)=C\CO
InChIInChI=1S/C16H24O5/c1-11(6-8-17)5-7-16(21-14(19)20)12(2)9-13(18)10-15(16,3)4/h6,12-13,17-18H,8-10H2,1-4H3,(H,19,20)/b11-6+/t12-,13-,16+/m1/s1
InChIKeyPOZURNQSVOIIOQ-JQIZJCRQSA-N
XLogP2.18
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate?
The IUPAC name of [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate (CID 18607512) is [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate.
What is the SMILES notation for [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate?
The canonical SMILES for [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate is C/C(C#C[C@]1(OC(=O)O)[C@H](C)C[C@@H](O)CC1(C)C)=C\CO.
What is the InChIKey of [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate?
The InChIKey is POZURNQSVOIIOQ-JQIZJCRQSA-N. The full InChI is InChI=1S/C16H24O5/c1-11(6-8-17)5-7-16(21-14(19)20)12(2)9-13(18)10-15(16,3)4/h6,12-13,17-18H,8-10H2,1-4H3,(H,19,20)/b11-6+/t12-,13-,16+/m1/s1.
What are the key properties of [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate?
[(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate has a molecular weight of 296.36 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6R)-4-hydroxy-1-[(E)-5-hydroxy-3-methylpent-3-en-1-ynyl]-2,2,6-trimethylcyclohexyl] hydrogen carbonate is sourced from PubChem (CID 18607512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).