(1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one

C14H20O5 — CID 11207903

IUPAC(1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one
SMILESC/C=C/[C@@H]1O[C@H]2[C@@H](C(=O)O[C@H]2C)[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H20O5/c1-5-6-8-11-12(19-14(3,4)18-11)9-10(17-8)7(2)16-13(9)15/h5-12H,1-4H3/b6-5+/t7-,8-,9+,10+,11-,12-/m0/s1
InChIKeyJIXRXCSAWWZVGW-GMFOIHMLSA-N
MW268.31 g/mol
LogP1.41
Rot. Bonds1

About (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one

(1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one (PubChem CID 11207903) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one.

Molecular Properties

Compound Name(1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one
PubChem CID11207903
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Name(1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one
SMILESC/C=C/[C@@H]1O[C@H]2[C@@H](C(=O)O[C@H]2C)[C@@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C14H20O5/c1-5-6-8-11-12(19-14(3,4)18-11)9-10(17-8)7(2)16-13(9)15/h5-12H,1-4H3/b6-5+/t7-,8-,9+,10+,11-,12-/m0/s1
InChIKeyJIXRXCSAWWZVGW-GMFOIHMLSA-N
XLogP1.41
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one?
The IUPAC name of (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one (CID 11207903) is (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one.
What is the SMILES notation for (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one?
The canonical SMILES for (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one is C/C=C/[C@@H]1O[C@H]2[C@@H](C(=O)O[C@H]2C)[C@@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one?
The InChIKey is JIXRXCSAWWZVGW-GMFOIHMLSA-N. The full InChI is InChI=1S/C14H20O5/c1-5-6-8-11-12(19-14(3,4)18-11)9-10(17-8)7(2)16-13(9)15/h5-12H,1-4H3/b6-5+/t7-,8-,9+,10+,11-,12-/m0/s1.
What are the key properties of (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one?
(1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one has a molecular weight of 268.31 g/mol, XLogP of 1.41, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S,9S,10S)-4,4,10-trimethyl-7-[(E)-prop-1-enyl]-3,5,8,11-tetraoxatricyclo[7.3.0.02,6]dodecan-12-one is sourced from PubChem (CID 11207903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).