8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one

C26H27NO4 — CID 118670082

IUPAC8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C2(CCCC2)c2[nH]c4ccccc4c2C3=O)O1
InChIInChI=1S/C26H27NO4/c1-25(2)30-15-17(31-25)14-29-16-9-10-18-20(13-16)26(11-5-6-12-26)24-22(23(18)28)19-7-3-4-8-21(19)27-24/h3-4,7-10,13,17,27H,5-6,11-12,14-15H2,1-2H3/t17-/m0/s1
InChIKeyYXJDIGXFSPJUCV-KRWDZBQOSA-N
MW417.51 g/mol
LogP5.10
Rot. Bonds3

About 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one

8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one (PubChem CID 118670082) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one.

Molecular Properties

Compound Name8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one
PubChem CID118670082
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one
SMILESCC1(C)OC[C@H](COc2ccc3c(c2)C2(CCCC2)c2[nH]c4ccccc4c2C3=O)O1
InChIInChI=1S/C26H27NO4/c1-25(2)30-15-17(31-25)14-29-16-9-10-18-20(13-16)26(11-5-6-12-26)24-22(23(18)28)19-7-3-4-8-21(19)27-24/h3-4,7-10,13,17,27H,5-6,11-12,14-15H2,1-2H3/t17-/m0/s1
InChIKeyYXJDIGXFSPJUCV-KRWDZBQOSA-N
XLogP5.10
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one?
The IUPAC name of 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one (CID 118670082) is 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one.
What is the SMILES notation for 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one?
The canonical SMILES for 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one is CC1(C)OC[C@H](COc2ccc3c(c2)C2(CCCC2)c2[nH]c4ccccc4c2C3=O)O1.
What is the InChIKey of 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one?
The InChIKey is YXJDIGXFSPJUCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27NO4/c1-25(2)30-15-17(31-25)14-29-16-9-10-18-20(13-16)26(11-5-6-12-26)24-22(23(18)28)19-7-3-4-8-21(19)27-24/h3-4,7-10,13,17,27H,5-6,11-12,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one?
8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one has a molecular weight of 417.51 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]spiro[5H-benzo[b]carbazole-6,1'-cyclopentane]-11-one is sourced from PubChem (CID 118670082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).