(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

C34H25NO3 — CID 10553287

IUPAC(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
SMILESCC(=O)N1C(=O)[C@]2(O[C@H]3[C@@H]2[C@H]2C(=C(c4ccccc4)c4ccccc4)[C@@H]3c3ccccc32)c2ccccc21
InChIInChI=1S/C34H25NO3/c1-20(36)35-26-19-11-10-18-25(26)34(33(35)37)31-28-23-16-8-9-17-24(23)29(32(31)38-34)30(28)27(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-19,28-29,31-32H,1H3/t28-,29+,31+,32-,34+/m1/s1
InChIKeyRERSLHBRGDTKFY-JTIWOIDISA-N
MW495.58 g/mol
LogP6.19
Rot. Bonds2

About (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

(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 (PubChem CID 10553287) has the molecular formula C34H25NO3 and a molecular weight of 495.58 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID10553287
Molecular FormulaC34H25NO3
Molecular Weight495.58 g/mol
Exact Mass495.18
IUPAC Name(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
SMILESCC(=O)N1C(=O)[C@]2(O[C@H]3[C@@H]2[C@H]2C(=C(c4ccccc4)c4ccccc4)[C@@H]3c3ccccc32)c2ccccc21
InChIInChI=1S/C34H25NO3/c1-20(36)35-26-19-11-10-18-25(26)34(33(35)37)31-28-23-16-8-9-17-24(23)29(32(31)38-34)30(28)27(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-19,28-29,31-32H,1H3/t28-,29+,31+,32-,34+/m1/s1
InChIKeyRERSLHBRGDTKFY-JTIWOIDISA-N
XLogP6.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)N1C(=O)[C@]2(O[C@H]3[C@@H]2[C@H]2C(=C(c4ccccc4)c4ccccc4)[C@@H]3c3ccccc32)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is RERSLHBRGDTKFY-JTIWOIDISA-N. The full InChI is InChI=1S/C34H25NO3/c1-20(36)35-26-19-11-10-18-25(26)34(33(35)37)31-28-23-16-8-9-17-24(23)29(32(31)38-34)30(28)27(21-12-4-2-5-13-21)22-14-6-3-7-15-22/h2-19,28-29,31-32H,1H3/t28-,29+,31+,32-,34+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 495.58 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 10553287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).