(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone

C21H22O7 — CID 91564569

IUPAC(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone
SMILESC[C@@H]1OC(=O)c2c(O)cc3occc3c2CCCC(=O)C(=O)C(=O)CC[C@@H]1C
InChIInChI=1S/C21H22O7/c1-11-6-7-16(23)20(25)15(22)5-3-4-14-13-8-9-27-18(13)10-17(24)19(14)21(26)28-12(11)2/h8-12,24H,3-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyRSXXHUVFIMRMLO-RYUDHWBXSA-N
MW386.40 g/mol
LogP3.14
Rot. Bonds

About (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone

(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone (PubChem CID 91564569) has the molecular formula C21H22O7 and a molecular weight of 386.40 g/mol. Its IUPAC name is (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone.

Molecular Properties

Compound Name(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone
PubChem CID91564569
Molecular FormulaC21H22O7
Molecular Weight386.40 g/mol
Exact Mass386.14
IUPAC Name(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone
SMILESC[C@@H]1OC(=O)c2c(O)cc3occc3c2CCCC(=O)C(=O)C(=O)CC[C@@H]1C
InChIInChI=1S/C21H22O7/c1-11-6-7-16(23)20(25)15(22)5-3-4-14-13-8-9-27-18(13)10-17(24)19(14)21(26)28-12(11)2/h8-12,24H,3-7H2,1-2H3/t11-,12-/m0/s1
InChIKeyRSXXHUVFIMRMLO-RYUDHWBXSA-N
XLogP3.14
TPSA110.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.40
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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,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
(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
3-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]prop-2-ynyl N-methylcarbamate
CID 91065137
N-[4-[(4S,5R)-18-hydroxy-4,5-dimethyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-trien-15-yl]but-3-ynyl]methanesulfonamide
CID 91301900
(4S)-18-hydroxy-15,16-dimethoxy-4-methyl-3-oxabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91568889
(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
methyl (4S)-18-hydroxy-4-methyl-2,8,9,10-tetraoxo-3-oxabicyclo[12.4.0]octadeca-1(18),14,16-triene-15-carboxylate
CID 90801608
(4S,5S,6Z,9S,10S,12E)-9,10,21-trihydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
CID 58304979
(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
(4S)-15-chloro-16,18-dihydroxy-4-methyl-3-azabicyclo[12.4.0]octadeca-1(14),15,17-triene-2,8,9,10-tetrone
CID 91572735
(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
(4S,6Z,10S,12E)-10,21-dihydroxy-4-methyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),6,12,15(19),16,20-hexaene-2,8-dione
CID 58750363

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone?
The IUPAC name of (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone (CID 91564569) is (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone.
What is the SMILES notation for (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone?
The canonical SMILES for (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone is C[C@@H]1OC(=O)c2c(O)cc3occc3c2CCCC(=O)C(=O)C(=O)CC[C@@H]1C.
What is the InChIKey of (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone?
The InChIKey is RSXXHUVFIMRMLO-RYUDHWBXSA-N. The full InChI is InChI=1S/C21H22O7/c1-11-6-7-16(23)20(25)15(22)5-3-4-14-13-8-9-27-18(13)10-17(24)19(14)21(26)28-12(11)2/h8-12,24H,3-7H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone?
(4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone has a molecular weight of 386.40 g/mol, XLogP of 3.14, 0 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-21-hydroxy-4,5-dimethyl-3,18-dioxatricyclo[12.7.0.015,19]henicosa-1(14),15(19),16,20-tetraene-2,8,9,10-tetrone is sourced from PubChem (CID 91564569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).