2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol

C21H36O2 — CID 134577045

IUPAC2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol
SMILESC=C[C@@]1(C)CC[C@H](C2=CCC(C(C)(C)O)OC2)C[C@@H]1C(C)(C)C
InChIInChI=1S/C21H36O2/c1-8-21(7)12-11-15(13-17(21)19(2,3)4)16-9-10-18(23-14-16)20(5,6)22/h8-9,15,17-18,22H,1,10-14H2,2-7H3/t15-,17+,18?,21-/m0/s1
InChIKeyIIXFYHABJGQTOJ-PKWYRAFVSA-N
MW320.52 g/mol
LogP5.13
Rot. Bonds3

About 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol

2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol (PubChem CID 134577045) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol
PubChem CID134577045
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol
SMILESC=C[C@@]1(C)CC[C@H](C2=CCC(C(C)(C)O)OC2)C[C@@H]1C(C)(C)C
InChIInChI=1S/C21H36O2/c1-8-21(7)12-11-15(13-17(21)19(2,3)4)16-9-10-18(23-14-16)20(5,6)22/h8-9,15,17-18,22H,1,10-14H2,2-7H3/t15-,17+,18?,21-/m0/s1
InChIKeyIIXFYHABJGQTOJ-PKWYRAFVSA-N
XLogP5.13
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol?
The IUPAC name of 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol (CID 134577045) is 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol.
What is the SMILES notation for 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol?
The canonical SMILES for 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol is C=C[C@@]1(C)CC[C@H](C2=CCC(C(C)(C)O)OC2)C[C@@H]1C(C)(C)C.
What is the InChIKey of 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol?
The InChIKey is IIXFYHABJGQTOJ-PKWYRAFVSA-N. The full InChI is InChI=1S/C21H36O2/c1-8-21(7)12-11-15(13-17(21)19(2,3)4)16-9-10-18(23-14-16)20(5,6)22/h8-9,15,17-18,22H,1,10-14H2,2-7H3/t15-,17+,18?,21-/m0/s1.
What are the key properties of 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol?
2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol has a molecular weight of 320.52 g/mol, XLogP of 5.13, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(1S,3R,4R)-3-tert-butyl-4-ethenyl-4-methylcyclohexyl]-3,6-dihydro-2H-pyran-2-yl]propan-2-ol is sourced from PubChem (CID 134577045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).