(1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one

C14H18O5 — CID 139202328

IUPAC(1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H]4C=CCC[C@@H]4C(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C14H18O5/c1-14(2)18-11-10-9(17-13(11)19-14)7-5-3-4-6-8(7)12(15)16-10/h3,5,7-11,13H,4,6H2,1-2H3/t7-,8-,9+,10-,11+,13+/m0/s1
InChIKeyNZQOIKDRBBBACR-IAGKUOAJSA-N
MW266.29 g/mol
LogP1.37
Rot. Bonds

About (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one

(1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one (PubChem CID 139202328) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one.

Molecular Properties

Compound Name(1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one
PubChem CID139202328
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H]4C=CCC[C@@H]4C(=O)O[C@@H]3[C@H]2O1
InChIInChI=1S/C14H18O5/c1-14(2)18-11-10-9(17-13(11)19-14)7-5-3-4-6-8(7)12(15)16-10/h3,5,7-11,13H,4,6H2,1-2H3/t7-,8-,9+,10-,11+,13+/m0/s1
InChIKeyNZQOIKDRBBBACR-IAGKUOAJSA-N
XLogP1.37
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.29
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one?
The IUPAC name of (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one (CID 139202328) is (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one.
What is the SMILES notation for (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one?
The canonical SMILES for (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one is CC1(C)O[C@H]2O[C@@H]3[C@H]4C=CCC[C@@H]4C(=O)O[C@@H]3[C@H]2O1.
What is the InChIKey of (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one?
The InChIKey is NZQOIKDRBBBACR-IAGKUOAJSA-N. The full InChI is InChI=1S/C14H18O5/c1-14(2)18-11-10-9(17-13(11)19-14)7-5-3-4-6-8(7)12(15)16-10/h3,5,7-11,13H,4,6H2,1-2H3/t7-,8-,9+,10-,11+,13+/m0/s1.
What are the key properties of (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one?
(1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one has a molecular weight of 266.29 g/mol, XLogP of 1.37, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,10S,11R,15R)-13,13-dimethyl-9,12,14,16-tetraoxatetracyclo[8.6.0.02,7.011,15]hexadec-3-en-8-one is sourced from PubChem (CID 139202328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).