(1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol

C14H24O3 — CID 163185311

IUPAC(1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol
SMILESCC(C)[C@@H]1CC[C@@H]2O[C@@H]2CC[C@]2(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C14H24O3/c1-8(2)9-4-5-10-11(16-10)6-7-14(3)13(17-14)12(9)15/h8-13,15H,4-7H2,1-3H3/t9-,10-,11+,12+,13+,14-/m0/s1
InChIKeyIYCWKHGQZIXBBY-KKKKKVIPSA-N
MW240.34 g/mol
LogP2.12
Rot. Bonds1

About (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol

(1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol (PubChem CID 163185311) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol.

Molecular Properties

Compound Name(1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol
PubChem CID163185311
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name(1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol
SMILESCC(C)[C@@H]1CC[C@@H]2O[C@@H]2CC[C@]2(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C14H24O3/c1-8(2)9-4-5-10-11(16-10)6-7-14(3)13(17-14)12(9)15/h8-13,15H,4-7H2,1-3H3/t9-,10-,11+,12+,13+,14-/m0/s1
InChIKeyIYCWKHGQZIXBBY-KKKKKVIPSA-N
XLogP2.12
TPSA45.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol?
The IUPAC name of (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol (CID 163185311) is (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol.
What is the SMILES notation for (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol?
The canonical SMILES for (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol is CC(C)[C@@H]1CC[C@@H]2O[C@@H]2CC[C@]2(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol?
The InChIKey is IYCWKHGQZIXBBY-KKKKKVIPSA-N. The full InChI is InChI=1S/C14H24O3/c1-8(2)9-4-5-10-11(16-10)6-7-14(3)13(17-14)12(9)15/h8-13,15H,4-7H2,1-3H3/t9-,10-,11+,12+,13+,14-/m0/s1.
What are the key properties of (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol?
(1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol has a molecular weight of 240.34 g/mol, XLogP of 2.12, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,7R,8S,11S)-4-methyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol is sourced from PubChem (CID 163185311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).