(1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol

C15H24O3 — CID 44597031

IUPAC(1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O
InChIInChI=1S/C15H24O3/c1-9(2)14-8-7-12(3,17-14)10-5-6-13(4)15(10,18-13)11(14)16/h9-11,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14+,15-/m0/s1
InChIKeyDWWBLFLDYFSWBH-MTWVNVMRSA-N
MW252.35 g/mol
LogP2.26
Rot. Bonds1

About (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol

(1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol (PubChem CID 44597031) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol.

Molecular Properties

Compound Name(1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
PubChem CID44597031
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Name(1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
SMILESCC(C)[C@@]12CC[C@@](C)(O1)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O
InChIInChI=1S/C15H24O3/c1-9(2)14-8-7-12(3,17-14)10-5-6-13(4)15(10,18-13)11(14)16/h9-11,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14+,15-/m0/s1
InChIKeyDWWBLFLDYFSWBH-MTWVNVMRSA-N
XLogP2.26
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol with MolForge

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(1S,2S,5S,7S,8R,9R,11R)-11-[tert-butyl(dimethyl)silyl]oxy-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol
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Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?
The IUPAC name of (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol (CID 44597031) is (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol.
What is the SMILES notation for (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?
The canonical SMILES for (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol is CC(C)[C@@]12CC[C@@](C)(O1)[C@@H]1CC[C@]3(C)O[C@]13[C@@H]2O.
What is the InChIKey of (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?
The InChIKey is DWWBLFLDYFSWBH-MTWVNVMRSA-N. The full InChI is InChI=1S/C15H24O3/c1-9(2)14-8-7-12(3,17-14)10-5-6-13(4)15(10,18-13)11(14)16/h9-11,16H,5-8H2,1-4H3/t10-,11+,12+,13-,14+,15-/m0/s1.
What are the key properties of (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol?
(1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol has a molecular weight of 252.35 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,5S,7S,8R,9R)-1,5-dimethyl-9-propan-2-yl-6,12-dioxatetracyclo[7.2.1.02,7.05,7]dodecan-8-ol is sourced from PubChem (CID 44597031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).