(1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane

C15H24O2 — CID 132938175

IUPAC(1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane
SMILESCC(C)[C@]12CC[C@H](C)[C@]34CC[C@H](C)[C@]3(O4)[C@H]1O2
InChIInChI=1S/C15H24O2/c1-9(2)13-7-5-10(3)14-8-6-11(4)15(14,17-14)12(13)16-13/h9-12H,5-8H2,1-4H3/t10-,11-,12-,13+,14+,15-/m0/s1
InChIKeyWWJMBUFCDNYHOS-VMCMIOBHSA-N
MW236.35 g/mol
LogP3.15
Rot. Bonds1

About (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane

(1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane (PubChem CID 132938175) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane.

Molecular Properties

Compound Name(1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane
PubChem CID132938175
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane
SMILESCC(C)[C@]12CC[C@H](C)[C@]34CC[C@H](C)[C@]3(O4)[C@H]1O2
InChIInChI=1S/C15H24O2/c1-9(2)13-7-5-10(3)14-8-6-11(4)15(14,17-14)12(13)16-13/h9-12H,5-8H2,1-4H3/t10-,11-,12-,13+,14+,15-/m0/s1
InChIKeyWWJMBUFCDNYHOS-VMCMIOBHSA-N
XLogP3.15
TPSA25.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane?
The IUPAC name of (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane (CID 132938175) is (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane.
What is the SMILES notation for (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane?
The canonical SMILES for (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane is CC(C)[C@]12CC[C@H](C)[C@]34CC[C@H](C)[C@]3(O4)[C@H]1O2.
What is the InChIKey of (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane?
The InChIKey is WWJMBUFCDNYHOS-VMCMIOBHSA-N. The full InChI is InChI=1S/C15H24O2/c1-9(2)13-7-5-10(3)14-8-6-11(4)15(14,17-14)12(13)16-13/h9-12H,5-8H2,1-4H3/t10-,11-,12-,13+,14+,15-/m0/s1.
What are the key properties of (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane?
(1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane has a molecular weight of 236.35 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,7S,8R,11S)-7,11-dimethyl-4-propan-2-yl-3,12-dioxatetracyclo[6.3.1.01,8.02,4]dodecane is sourced from PubChem (CID 132938175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).