(1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol

C15H26O4 — CID 162947835

IUPAC(1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)O[C@H]2[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C15H26O4/c1-8(2)9-5-6-14(3)12(18-14)10(16)7-15(4)13(19-15)11(9)17/h8-13,16-17H,5-7H2,1-4H3/t9-,10+,11+,12-,13+,14+,15-/m0/s1
InChIKeyDGXAQSCCBAJJAS-XSGSKYOYSA-N
MW270.37 g/mol
LogP1.48
Rot. Bonds1

About (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol

(1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol (PubChem CID 162947835) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol.

Molecular Properties

Compound Name(1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol
PubChem CID162947835
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name(1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol
SMILESCC(C)[C@@H]1CC[C@@]2(C)O[C@H]2[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]1O
InChIInChI=1S/C15H26O4/c1-8(2)9-5-6-14(3)12(18-14)10(16)7-15(4)13(19-15)11(9)17/h8-13,16-17H,5-7H2,1-4H3/t9-,10+,11+,12-,13+,14+,15-/m0/s1
InChIKeyDGXAQSCCBAJJAS-XSGSKYOYSA-N
XLogP1.48
TPSA65.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol with MolForge

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Related Compounds

(1S,2R,4S,6S,7R,8S,11S)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol
CID 15699881
(1R,4S,6R,7R,8S,11S)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol
CID 124708193
(1S,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol
CID 162956578
(1R,2R,4S,6R,7R,8S,11S)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol
CID 163185225
Npc150445
CID 537453
(1R,4R,6R,7R,8S,9R,11S)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-7,9-diol
CID 162932334
(1R,4S,6R,7R,8S)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-7-ol
CID 162956571
(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
Oxiranemethanol, 3-[2-(3,3-dimethyloxiranyl)ethyl]-3-methyl-
CID 10965234
Toblerol A
CID 138966608
Triglycidyl glycerol
CID 54023025
Diglycidyl butanediol ether
CID 129762217

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol?
The IUPAC name of (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol (CID 162947835) is (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol.
What is the SMILES notation for (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol?
The canonical SMILES for (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol is CC(C)[C@@H]1CC[C@@]2(C)O[C@H]2[C@H](O)C[C@]2(C)O[C@@H]2[C@@H]1O.
What is the InChIKey of (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol?
The InChIKey is DGXAQSCCBAJJAS-XSGSKYOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-8(2)9-5-6-14(3)12(18-14)10(16)7-15(4)13(19-15)11(9)17/h8-13,16-17H,5-7H2,1-4H3/t9-,10+,11+,12-,13+,14+,15-/m0/s1.
What are the key properties of (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol?
(1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol has a molecular weight of 270.37 g/mol, XLogP of 1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,6R,7R,8S,11R)-4,11-dimethyl-8-propan-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecane-2,7-diol is sourced from PubChem (CID 162947835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).