(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione

C30H30O5 — CID 135010835

IUPAC(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione
SMILESC[C@H]1CCC=CCC(=O)c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C30H30O5/c1-22-11-5-2-10-16-27(31)30-25(18-29(32)35-22)17-26(33-20-23-12-6-3-7-13-23)19-28(30)34-21-24-14-8-4-9-15-24/h2-4,6-10,12-15,17,19,22H,5,11,16,18,20-21H2,1H3/t22-/m0/s1
InChIKeyQEMIPUBATMFLEE-QFIPXVFZSA-N
MW470.57 g/mol
LogP6.24
Rot. Bonds6

About (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione

(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione (PubChem CID 135010835) has the molecular formula C30H30O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione.

Molecular Properties

Compound Name(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione
PubChem CID135010835
Molecular FormulaC30H30O5
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione
SMILESC[C@H]1CCC=CCC(=O)c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)CC(=O)O1
InChIInChI=1S/C30H30O5/c1-22-11-5-2-10-16-27(31)30-25(18-29(32)35-22)17-26(33-20-23-12-6-3-7-13-23)19-28(30)34-21-24-14-8-4-9-15-24/h2-4,6-10,12-15,17,19,22H,5,11,16,18,20-21H2,1H3/t22-/m0/s1
InChIKeyQEMIPUBATMFLEE-QFIPXVFZSA-N
XLogP6.24
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-3,11-dione
CID 46187395
(5S)-11-[tert-butyl(dimethyl)silyl]oxy-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraen-3-one
CID 135011475
(4R)-4-methyl-16,18-bis(phenylmethoxy)-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 54490707
(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 134918957
5-hydroxy-3-phenylmethoxybicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 134964342
(4S)-4-methyl-18-(oxiran-2-ylmethoxy)-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 71964119
2-[3-methyl-4,5-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-2,3-dihydrochromen-4-one
CID 58757511
5-phenylmethoxy-3H-1-benzofuran-2-one
CID 50887902
3,3-dimethyl-8-phenylmethoxy-6-(5-phenylpentoxy)-2,4-dihydronaphthalen-1-one
CID 19848836
cesium 5,11,17,23,29,35,41-heptakis(phenylmethoxy)octacyclo[37.3.1.13,7.19,13.115,19.121,25.127,31.133,37]nonatetraconta-1(42),3,5,7(49),9,11,13(48),15,17,19(47),21,23,25(46),27(45),28,30,33(44),34,36,39(43),40-henicosaene-43,44,45,46,47,48,49-heptol
CID 71610242
methyl 4-[[18-[(4-methoxycarbonylphenyl)methoxy]-4-methyl-2,8-dioxo-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraen-16-yl]oxymethyl]benzoate
CID 4076450
(4R,7Z)-14,16-dimethoxy-4-methyl-3-oxabicyclo[10.4.0]hexadeca-1(12),7,13,15-tetraen-2-one
CID 71600221

Frequently Asked Questions

What is the IUPAC name of (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione?
The IUPAC name of (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione (CID 135010835) is (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione.
What is the SMILES notation for (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione?
The canonical SMILES for (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione is C[C@H]1CCC=CCC(=O)c2c(cc(OCc3ccccc3)cc2OCc2ccccc2)CC(=O)O1.
What is the InChIKey of (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione?
The InChIKey is QEMIPUBATMFLEE-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30O5/c1-22-11-5-2-10-16-27(31)30-25(18-29(32)35-22)17-26(33-20-23-12-6-3-7-13-23)19-28(30)34-21-24-14-8-4-9-15-24/h2-4,6-10,12-15,17,19,22H,5,11,16,18,20-21H2,1H3/t22-/m0/s1.
What are the key properties of (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione?
(5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione has a molecular weight of 470.57 g/mol, XLogP of 6.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-methyl-13,15-bis(phenylmethoxy)-4-oxabicyclo[10.4.0]hexadeca-1(12),8,13,15-tetraene-3,11-dione is sourced from PubChem (CID 135010835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).