2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol

C19H34O2 — CID 142623863

IUPAC2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol
SMILESCC1C[C@@]23C[C@H](C(C)(C)[C@@H]2CC[C@H]3C)[C@@]1(C)OC(C)(C)O
InChIInChI=1S/C19H34O2/c1-12-8-9-14-16(3,4)15-11-19(12,14)10-13(2)18(15,7)21-17(5,6)20/h12-15,20H,8-11H2,1-7H3/t12-,13?,14+,15-,18+,19+/m1/s1
InChIKeyILQFKEIIQFSHKU-ZDSYPLGUSA-N
MW294.48 g/mol
LogP4.61
Rot. Bonds2

About 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol

2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol (PubChem CID 142623863) has the molecular formula C19H34O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol.

Molecular Properties

Compound Name2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol
PubChem CID142623863
Molecular FormulaC19H34O2
Molecular Weight294.48 g/mol
Exact Mass294.26
IUPAC Name2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol
SMILESCC1C[C@@]23C[C@H](C(C)(C)[C@@H]2CC[C@H]3C)[C@@]1(C)OC(C)(C)O
InChIInChI=1S/C19H34O2/c1-12-8-9-14-16(3,4)15-11-19(12,14)10-13(2)18(15,7)21-17(5,6)20/h12-15,20H,8-11H2,1-7H3/t12-,13?,14+,15-,18+,19+/m1/s1
InChIKeyILQFKEIIQFSHKU-ZDSYPLGUSA-N
XLogP4.61
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol?
The IUPAC name of 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol (CID 142623863) is 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol.
What is the SMILES notation for 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol?
The canonical SMILES for 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol is CC1C[C@@]23C[C@H](C(C)(C)[C@@H]2CC[C@H]3C)[C@@]1(C)OC(C)(C)O.
What is the InChIKey of 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol?
The InChIKey is ILQFKEIIQFSHKU-ZDSYPLGUSA-N. The full InChI is InChI=1S/C19H34O2/c1-12-8-9-14-16(3,4)15-11-19(12,14)10-13(2)18(15,7)21-17(5,6)20/h12-15,20H,8-11H2,1-7H3/t12-,13?,14+,15-,18+,19+/m1/s1.
What are the key properties of 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol?
2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol has a molecular weight of 294.48 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,2R,5S,7R,8S)-2,6,6,8,9-pentamethyl-8-tricyclo[5.3.1.01,5]undecanyl]oxy]propan-2-ol is sourced from PubChem (CID 142623863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).