(1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one

C16H22O3 — CID 45113839

IUPAC(1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-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)C)[C@H]2O1
InChIInChI=1S/C16H22O3/c1-14(2)9-5-7-16(8-6-10(17)12(14)16)13-11(9)18-15(3,4)19-13/h5,7,9,11-13H,6,8H2,1-4H3/t9-,11+,12-,13+,16+/m1/s1
InChIKeyHTADHXVRJLSMKU-APOSDKBFSA-N
MW262.35 g/mol
LogP2.70
Rot. Bonds

About (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one

(1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one (PubChem CID 45113839) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one.

Molecular Properties

Compound Name(1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one
PubChem CID45113839
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Name(1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-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)C)[C@H]2O1
InChIInChI=1S/C16H22O3/c1-14(2)9-5-7-16(8-6-10(17)12(14)16)13-11(9)18-15(3,4)19-13/h5,7,9,11-13H,6,8H2,1-4H3/t9-,11+,12-,13+,16+/m1/s1
InChIKeyHTADHXVRJLSMKU-APOSDKBFSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one?
The IUPAC name of (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one (CID 45113839) is (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one.
What is the SMILES notation for (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one?
The canonical SMILES for (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-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)C)[C@H]2O1.
What is the InChIKey of (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one?
The InChIKey is HTADHXVRJLSMKU-APOSDKBFSA-N. The full InChI is InChI=1S/C16H22O3/c1-14(2)9-5-7-16(8-6-10(17)12(14)16)13-11(9)18-15(3,4)19-13/h5,7,9,11-13H,6,8H2,1-4H3/t9-,11+,12-,13+,16+/m1/s1.
What are the key properties of (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one?
(1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one has a molecular weight of 262.35 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S,9R)-4,4,8,8-tetramethyl-3,5-dioxatetracyclo[5.5.2.01,9.02,6]tetradec-13-en-10-one is sourced from PubChem (CID 45113839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).