(10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione

C24H22O6 — CID 99998888

IUPAC(10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1
InChIInChI=1S/C24H22O6/c25-17-12-24(8-2-1-3-9-24)30-23-15(17)5-7-19-22(23)16(11-21(26)29-19)14-4-6-18-20(10-14)28-13-27-18/h4-7,10,16H,1-3,8-9,11-13H2/t16-/m0/s1
InChIKeyPTBJCDHDGPTNSW-INIZCTEOSA-N
MW406.43 g/mol
LogP4.52
Rot. Bonds1

About (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione

(10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione (PubChem CID 99998888) has the molecular formula C24H22O6 and a molecular weight of 406.43 g/mol. Its IUPAC name is (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione.

Molecular Properties

Compound Name(10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione
PubChem CID99998888
Molecular FormulaC24H22O6
Molecular Weight406.43 g/mol
Exact Mass406.14
IUPAC Name(10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione
SMILESO=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1
InChIInChI=1S/C24H22O6/c25-17-12-24(8-2-1-3-9-24)30-23-15(17)5-7-19-22(23)16(11-21(26)29-19)14-4-6-18-20(10-14)28-13-27-18/h4-7,10,16H,1-3,8-9,11-13H2/t16-/m0/s1
InChIKeyPTBJCDHDGPTNSW-INIZCTEOSA-N
XLogP4.52
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione?
The IUPAC name of (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione (CID 99998888) is (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione.
What is the SMILES notation for (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione?
The canonical SMILES for (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione is O=C1C[C@@H](c2ccc3c(c2)OCO3)c2c(ccc3c2OC2(CCCCC2)CC3=O)O1.
What is the InChIKey of (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione?
The InChIKey is PTBJCDHDGPTNSW-INIZCTEOSA-N. The full InChI is InChI=1S/C24H22O6/c25-17-12-24(8-2-1-3-9-24)30-23-15(17)5-7-19-22(23)16(11-21(26)29-19)14-4-6-18-20(10-14)28-13-27-18/h4-7,10,16H,1-3,8-9,11-13H2/t16-/m0/s1.
What are the key properties of (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione?
(10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione has a molecular weight of 406.43 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-10-(1,3-benzodioxol-5-yl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,1'-cyclohexane]-4,8-dione is sourced from PubChem (CID 99998888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).