(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

C27H30O9 — CID 90967331

IUPAC(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESCOc1ccc(CO[C@H]2CCC(=O)C(=O)C(=O)CCCc3cc(OC)cc(O)c3C(=O)O[C@H]2C)cc1
InChIInChI=1S/C27H30O9/c1-16-24(35-15-17-7-9-19(33-2)10-8-17)12-11-22(29)26(31)21(28)6-4-5-18-13-20(34-3)14-23(30)25(18)27(32)36-16/h7-10,13-14,16,24,30H,4-6,11-12,15H2,1-3H3/t16-,24-/m0/s1
InChIKeyQLEGBAAAGIUXBV-FYSMJZIKSA-N
MW498.53 g/mol
LogP3.36
Rot. Bonds5

About (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone

(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (PubChem CID 90967331) has the molecular formula C27H30O9 and a molecular weight of 498.53 g/mol. Its IUPAC name is (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.

Molecular Properties

Compound Name(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
PubChem CID90967331
Molecular FormulaC27H30O9
Molecular Weight498.53 g/mol
Exact Mass498.19
IUPAC Name(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
SMILESCOc1ccc(CO[C@H]2CCC(=O)C(=O)C(=O)CCCc3cc(OC)cc(O)c3C(=O)O[C@H]2C)cc1
InChIInChI=1S/C27H30O9/c1-16-24(35-15-17-7-9-19(33-2)10-8-17)12-11-22(29)26(31)21(28)6-4-5-18-13-20(34-3)14-23(30)25(18)27(32)36-16/h7-10,13-14,16,24,30H,4-6,11-12,15H2,1-3H3/t16-,24-/m0/s1
InChIKeyQLEGBAAAGIUXBV-FYSMJZIKSA-N
XLogP3.36
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(4S)-18-hydroxy-7-iodo-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90732185
(4R)-18-hydroxy-4-methyl-16-phenylmethoxy-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-trien-2-one
CID 134918957
18-hydroxy-16-methoxy-5,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91610868
(4S,5R)-18-hydroxy-4,5-dimethyl-16-(piperidin-4-ylmethylamino)-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91164973
(4S,12E)-18-hydroxy-16-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),12,15,17-tetraene-2,8-dione
CID 102368707
(4S,6Z,9S,10R)-9,10,18-trihydroxy-16-methoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),6,15,17-tetraene-2,8-dione
CID 6918504
(4S,5R)-18-hydroxy-15,16-dimethoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91006230
(3R,5R)-10,12-dimethoxy-3-methyl-5-phenylmethoxy-3,4,5,6,7,8-hexahydro-2-benzoxecin-1-one
CID 71496976
(4S,5R)-15-bromo-18-hydroxy-16-methoxy-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 90763490
(4S,5R)-18-hydroxy-16-[2-(1H-imidazol-2-ylmethylamino)ethoxy]-4,5-dimethyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91032267
6-[(4-methoxyphenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one
CID 54107064
(4S)-6-chloro-16,18-dihydroxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91323550

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The IUPAC name of (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone (CID 90967331) is (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone.
What is the SMILES notation for (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The canonical SMILES for (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is COc1ccc(CO[C@H]2CCC(=O)C(=O)C(=O)CCCc3cc(OC)cc(O)c3C(=O)O[C@H]2C)cc1.
What is the InChIKey of (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
The InChIKey is QLEGBAAAGIUXBV-FYSMJZIKSA-N. The full InChI is InChI=1S/C27H30O9/c1-16-24(35-15-17-7-9-19(33-2)10-8-17)12-11-22(29)26(31)21(28)6-4-5-18-13-20(34-3)14-23(30)25(18)27(32)36-16/h7-10,13-14,16,24,30H,4-6,11-12,15H2,1-3H3/t16-,24-/m0/s1.
What are the key properties of (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone?
(4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone has a molecular weight of 498.53 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-18-hydroxy-16-methoxy-5-[(4-methoxyphenyl)methoxy]-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone is sourced from PubChem (CID 90967331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).