(1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one

C14H11NO4 — CID 11821233

IUPAC(1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one
SMILESCC(=O)N1C(=O)[C@]2(O[C@@H]3OC=C[C@@H]32)c2ccccc21
InChIInChI=1S/C14H11NO4/c1-8(16)15-11-5-3-2-4-9(11)14(13(15)17)10-6-7-18-12(10)19-14/h2-7,10,12H,1H3/t10-,12-,14-/m0/s1
InChIKeyRLMGNNQPUNYSSM-JKOKRWQUSA-N
MW257.25 g/mol
LogP1.29
Rot. Bonds

About (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one

(1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one (PubChem CID 11821233) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one
PubChem CID11821233
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name(1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one
SMILESCC(=O)N1C(=O)[C@]2(O[C@@H]3OC=C[C@@H]32)c2ccccc21
InChIInChI=1S/C14H11NO4/c1-8(16)15-11-5-3-2-4-9(11)14(13(15)17)10-6-7-18-12(10)19-14/h2-7,10,12H,1H3/t10-,12-,14-/m0/s1
InChIKeyRLMGNNQPUNYSSM-JKOKRWQUSA-N
XLogP1.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one with MolForge

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Related Compounds

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CID 10971551
(1R,8S,9R,11R,12S)-1'-acetyl-13-benzhydrylidenespiro[10-oxatetracyclo[6.4.1.02,7.09,12]trideca-2,4,6-triene-11,3'-indole]-2'-one
CID 10553287
1-acetyl-3,3-diethylindol-2-one
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CID 10981857
1-acetyl-3',3'-diphenylspiro[indole-3,2'-oxetane]-2-one
CID 10737820
1-acetyl-3'-phenylspiro[indole-3,2'-oxete]-2-one
CID 101072475
1-acetyl-3-benzyl-3-methylindol-2-one
CID 102230524
(2S)-1',3-diacetyl-5-pyridin-4-ylspiro[1,3,4-oxadiazole-2,3'-indole]-2'-one
CID 7348560
(2R)-1',3-diacetyl-5-pyridin-4-ylspiro[1,3,4-oxadiazole-2,3'-indole]-2'-one
CID 7348558
1-acetyl-3,3-bis(2-methoxyethyl)indol-2-one
CID 58811757
CID 57409056
CID 57409056
(2R)-1'-acetylspiro[3H-1,3-benzoxazine-2,3'-indole]-2',4-dione
CID 26183224

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one?
The IUPAC name of (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one (CID 11821233) is (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one.
What is the SMILES notation for (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one?
The canonical SMILES for (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one is CC(=O)N1C(=O)[C@]2(O[C@@H]3OC=C[C@@H]32)c2ccccc21.
What is the InChIKey of (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one?
The InChIKey is RLMGNNQPUNYSSM-JKOKRWQUSA-N. The full InChI is InChI=1S/C14H11NO4/c1-8(16)15-11-5-3-2-4-9(11)14(13(15)17)10-6-7-18-12(10)19-14/h2-7,10,12H,1H3/t10-,12-,14-/m0/s1.
What are the key properties of (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one?
(1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one has a molecular weight of 257.25 g/mol, XLogP of 1.29, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R)-1'-acetylspiro[2,7-dioxabicyclo[3.2.0]hept-3-ene-6,3'-indole]-2'-one is sourced from PubChem (CID 11821233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).