1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone

C24H34O3 — CID 54167769

IUPAC1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C=C5OC(C)(C)OC5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H34O3/c1-14(25)17-8-9-18-16-7-6-15-12-20-21(27-22(2,3)26-20)13-24(15,5)19(16)10-11-23(17,18)4/h6,12,16-19,21H,7-11,13H2,1-5H3/t16-,17-,18-,19-,21?,23+,24-/m0/s1
InChIKeyOSVQJGHVQDQGGR-XXXNBMKSSA-N
MW370.53 g/mol
LogP5.41
Rot. Bonds1

About 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone

1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone (PubChem CID 54167769) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone
PubChem CID54167769
Molecular FormulaC24H34O3
Molecular Weight370.53 g/mol
Exact Mass370.25
IUPAC Name1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone
SMILESCC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C=C5OC(C)(C)OC5C[C@]4(C)[C@H]3CC[C@]12C
InChIInChI=1S/C24H34O3/c1-14(25)17-8-9-18-16-7-6-15-12-20-21(27-22(2,3)26-20)13-24(15,5)19(16)10-11-23(17,18)4/h6,12,16-19,21H,7-11,13H2,1-5H3/t16-,17-,18-,19-,21?,23+,24-/m0/s1
InChIKeyOSVQJGHVQDQGGR-XXXNBMKSSA-N
XLogP5.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.53
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone?
The IUPAC name of 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone (CID 54167769) is 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone.
What is the SMILES notation for 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone?
The canonical SMILES for 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone is CC(=O)[C@@H]1CC[C@H]2[C@@H]3CC=C4C=C5OC(C)(C)OC5C[C@]4(C)[C@H]3CC[C@]12C.
What is the InChIKey of 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone?
The InChIKey is OSVQJGHVQDQGGR-XXXNBMKSSA-N. The full InChI is InChI=1S/C24H34O3/c1-14(25)17-8-9-18-16-7-6-15-12-20-21(27-22(2,3)26-20)13-24(15,5)19(16)10-11-23(17,18)4/h6,12,16-19,21H,7-11,13H2,1-5H3/t16-,17-,18-,19-,21?,23+,24-/m0/s1.
What are the key properties of 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone?
1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone has a molecular weight of 370.53 g/mol, XLogP of 5.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2R,13S,14S,17R,18S)-2,6,6,18-tetramethyl-5,7-dioxapentacyclo[11.7.0.02,10.04,8.014,18]icosa-8,10-dien-17-yl]ethanone is sourced from PubChem (CID 54167769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).