(1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione

C40H26O8 — CID 102339098

IUPAC(1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(C1=CC(=O)c2cc4c(cc2C1=O)C(=O)c1occ2c1[C@@]4(C)CCC2)C3=O
InChIInChI=1S/C40H26O8/c1-39-7-3-5-17-15-47-37(31(17)39)35(45)25-9-21-19(11-27(25)39)29(41)13-23(33(21)43)24-14-30(42)20-12-28-26(10-22(20)34(24)44)36(46)38-32-18(16-48-38)6-4-8-40(28,32)2/h9-16H,3-8H2,1-2H3/t39-,40-/m0/s1
InChIKeyFEAOLLOZEGQONA-ZAQUEYBZSA-N
MW634.64 g/mol
LogP6.56
Rot. Bonds1

About (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione

(1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione (PubChem CID 102339098) has the molecular formula C40H26O8 and a molecular weight of 634.64 g/mol. Its IUPAC name is (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione.

Molecular Properties

Compound Name(1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
PubChem CID102339098
Molecular FormulaC40H26O8
Molecular Weight634.64 g/mol
Exact Mass634.16
IUPAC Name(1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione
SMILESC[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(C1=CC(=O)c2cc4c(cc2C1=O)C(=O)c1occ2c1[C@@]4(C)CCC2)C3=O
InChIInChI=1S/C40H26O8/c1-39-7-3-5-17-15-47-37(31(17)39)35(45)25-9-21-19(11-27(25)39)29(41)13-23(33(21)43)24-14-30(42)20-12-28-26(10-22(20)34(24)44)36(46)38-32-18(16-48-38)6-4-8-40(28,32)2/h9-16H,3-8H2,1-2H3/t39-,40-/m0/s1
InChIKeyFEAOLLOZEGQONA-ZAQUEYBZSA-N
XLogP6.56
TPSA128.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.64
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione?
The IUPAC name of (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione (CID 102339098) is (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione.
What is the SMILES notation for (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione?
The canonical SMILES for (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione is C[C@@]12CCCc3coc(c31)C(=O)c1cc3c(cc12)C(=O)C=C(C1=CC(=O)c2cc4c(cc2C1=O)C(=O)c1occ2c1[C@@]4(C)CCC2)C3=O.
What is the InChIKey of (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione?
The InChIKey is FEAOLLOZEGQONA-ZAQUEYBZSA-N. The full InChI is InChI=1S/C40H26O8/c1-39-7-3-5-17-15-47-37(31(17)39)35(45)25-9-21-19(11-27(25)39)29(41)13-23(33(21)43)24-14-30(42)20-12-28-26(10-22(20)34(24)44)36(46)38-32-18(16-48-38)6-4-8-40(28,32)2/h9-16H,3-8H2,1-2H3/t39-,40-/m0/s1.
What are the key properties of (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione?
(1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione has a molecular weight of 634.64 g/mol, XLogP of 6.56, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-methyl-7-[(1S)-1-methyl-5,8,12-trioxo-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaen-7-yl]-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione is sourced from PubChem (CID 102339098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).