(1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one

C14H18O3 — CID 45113836

IUPAC(1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one
SMILESCC1(C)O[C@H]2[C@@H]3C=C[C@]4(CCC(=O)[C@H]4C3)[C@H]2O1
InChIInChI=1S/C14H18O3/c1-13(2)16-11-8-3-5-14(12(11)17-13)6-4-10(15)9(14)7-8/h3,5,8-9,11-12H,4,6-7H2,1-2H3/t8-,9-,11+,12+,14-/m1/s1
InChIKeyYXWGMFULBQPSJD-HEFBYZJYSA-N
MW234.29 g/mol
LogP2.06
Rot. Bonds

About (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one

(1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one (PubChem CID 45113836) has the molecular formula C14H18O3 and a molecular weight of 234.29 g/mol. Its IUPAC name is (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one.

Molecular Properties

Compound Name(1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one
PubChem CID45113836
Molecular FormulaC14H18O3
Molecular Weight234.29 g/mol
Exact Mass234.13
IUPAC Name(1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one
SMILESCC1(C)O[C@H]2[C@@H]3C=C[C@]4(CCC(=O)[C@H]4C3)[C@H]2O1
InChIInChI=1S/C14H18O3/c1-13(2)16-11-8-3-5-14(12(11)17-13)6-4-10(15)9(14)7-8/h3,5,8-9,11-12H,4,6-7H2,1-2H3/t8-,9-,11+,12+,14-/m1/s1
InChIKeyYXWGMFULBQPSJD-HEFBYZJYSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one?
The IUPAC name of (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one (CID 45113836) is (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one.
What is the SMILES notation for (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one?
The canonical SMILES for (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one is CC1(C)O[C@H]2[C@@H]3C=C[C@]4(CCC(=O)[C@H]4C3)[C@H]2O1.
What is the InChIKey of (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one?
The InChIKey is YXWGMFULBQPSJD-HEFBYZJYSA-N. The full InChI is InChI=1S/C14H18O3/c1-13(2)16-11-8-3-5-14(12(11)17-13)6-4-10(15)9(14)7-8/h3,5,8-9,11-12H,4,6-7H2,1-2H3/t8-,9-,11+,12+,14-/m1/s1.
What are the key properties of (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one?
(1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one has a molecular weight of 234.29 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6S,7S,9S)-4,4-dimethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one is sourced from PubChem (CID 45113836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).