(1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one

C14H18O5 — CID 139587692

IUPAC(1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one
SMILESC=C1OC(=O)[C@]23[C@@H]1O[C@@H](CC1OC(C)(C)O[C@@H]12)[C@H]3C
InChIInChI=1S/C14H18O5/c1-6-8-5-9-11(19-13(3,4)18-9)14(6)10(17-8)7(2)16-12(14)15/h6,8-11H,2,5H2,1,3-4H3/t6-,8+,9?,10-,11+,14-/m1/s1
InChIKeyDCWNOEXTQMVXFZ-QWEKDDIYSA-N
MW266.29 g/mol
LogP1.37
Rot. Bonds

About (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one

(1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one (PubChem CID 139587692) has the molecular formula C14H18O5 and a molecular weight of 266.29 g/mol. Its IUPAC name is (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one.

Molecular Properties

Compound Name(1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one
PubChem CID139587692
Molecular FormulaC14H18O5
Molecular Weight266.29 g/mol
Exact Mass266.12
IUPAC Name(1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one
SMILESC=C1OC(=O)[C@]23[C@@H]1O[C@@H](CC1OC(C)(C)O[C@@H]12)[C@H]3C
InChIInChI=1S/C14H18O5/c1-6-8-5-9-11(19-13(3,4)18-9)14(6)10(17-8)7(2)16-12(14)15/h6,8-11H,2,5H2,1,3-4H3/t6-,8+,9?,10-,11+,14-/m1/s1
InChIKeyDCWNOEXTQMVXFZ-QWEKDDIYSA-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

Analyze (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one?
The IUPAC name of (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one (CID 139587692) is (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one.
What is the SMILES notation for (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one?
The canonical SMILES for (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one is C=C1OC(=O)[C@]23[C@@H]1O[C@@H](CC1OC(C)(C)O[C@@H]12)[C@H]3C.
What is the InChIKey of (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one?
The InChIKey is DCWNOEXTQMVXFZ-QWEKDDIYSA-N. The full InChI is InChI=1S/C14H18O5/c1-6-8-5-9-11(19-13(3,4)18-9)14(6)10(17-8)7(2)16-12(14)15/h6,8-11H,2,5H2,1,3-4H3/t6-,8+,9?,10-,11+,14-/m1/s1.
What are the key properties of (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one?
(1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-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 (1S,2R,8S,10S,14S)-4,4,14-trimethyl-11-methylidene-3,5,9,12-tetraoxatetracyclo[6.5.1.01,10.02,6]tetradecan-13-one is sourced from PubChem (CID 139587692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).