(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione

C38H56O7 — CID 157440619

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione
SMILESC/C=C/c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)cc2C(C)C)c(C)c1.CC(=O)C(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/C27H36O5.C11H20O2/c1-6-7-18-8-9-19(16(4)10-18)12-20-13-22(17(5)11-21(20)15(2)3)27-26(31)25(30)24(29)23(14-28)32-27;1-8(12)11(5,6)7-9(13)10(2,3)4/h6-11,13,15,23-31H,12,14H2,1-5H3;7H2,1-6H3/b7-6+;/t23-,24-,25+,26-,27+;/m1./s1
InChIKeyBRQAYURZXVFWHI-BGOSZGKNSA-N
MW624.86 g/mol
LogP6.17
Rot. Bonds9

About (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione (PubChem CID 157440619) has the molecular formula C38H56O7 and a molecular weight of 624.86 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione
PubChem CID157440619
Molecular FormulaC38H56O7
Molecular Weight624.86 g/mol
Exact Mass624.40
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione
SMILESC/C=C/c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)cc2C(C)C)c(C)c1.CC(=O)C(C)(C)CC(=O)C(C)(C)C
InChIInChI=1S/C27H36O5.C11H20O2/c1-6-7-18-8-9-19(16(4)10-18)12-20-13-22(17(5)11-21(20)15(2)3)27-26(31)25(30)24(29)23(14-28)32-27;1-8(12)11(5,6)7-9(13)10(2,3)4/h6-11,13,15,23-31H,12,14H2,1-5H3;7H2,1-6H3/b7-6+;/t23-,24-,25+,26-,27+;/m1./s1
InChIKeyBRQAYURZXVFWHI-BGOSZGKNSA-N
XLogP6.17
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.86
LogP ≤ 56.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione with MolForge

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Related Compounds

3-[[(E)-4-[4-[[5-[(3R,4R,5S)-3,5-dihydroxy-6-(hydroxymethyl)-4-methyloxan-2-yl]-4-hydroxy-2-propan-2-ylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enyl]amino]-2,2-dimethylpropanamide
CID 118344657
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[2-methyl-4-[2-[3-methyl-4-[(2R,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]ethenyl]phenyl]oxane-3,4,5-triol
CID 123705610
[(2R,3R,4S,5R,6S)-5-acetyloxy-2-ethyl-3-methyl-6-[2-methyl-5-[[2-methyl-4-[(E)-3,3,6,6-tetramethyl-4,7-dioxo-7-piperazin-1-ylhept-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxan-4-yl] acetate
CID 58554979
(2S,4R,5S)-2-[5-[(4-ethoxyphenyl)methyl]-2,4-dimethylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 122524640
N-[1-[(2-amino-2-methylpropyl)amino]-2-methyl-1-oxopropan-2-yl]-4-[4-[[5-[3,4-dihydroxy-6-(hydroxymethyl)-5-methyloxan-2-yl]-4-methoxy-2-propylphenyl]methyl]-3-methylphenyl]-2,2-dimethylbut-3-enamide
CID 90920315
2-[[4-methyl-3-[(2S,3R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]azulene-1-carboxylic acid
CID 163960310
1-[2-[4-[[4-hydroxy-2-methyl-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]phenyl]ethyl]-3-[2-methyl-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]urea
CID 24851869
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-7-[(4-propylphenyl)methyl]-2,3-dihydro-1H-inden-5-yl]oxane-3,4,5-triol
CID 135377313
(2R,3S,4R,5S,6R)-2-(4-ethynyl-2-methylphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90238431
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-fluoro-3-methyl-1H-pyridin-2-one
CID 118004766
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[3-[(2-propan-2-ylphenyl)methyl]phenyl]oxane-3,4,5-triol
CID 10237256
(2S,3R,4R,5S,6R)-2-[5-chloro-6-[(4-ethenylphenyl)methyl]-4H-chromen-8-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71502611

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione (CID 157440619) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione is C/C=C/c1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(C)cc2C(C)C)c(C)c1.CC(=O)C(C)(C)CC(=O)C(C)(C)C.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione?
The InChIKey is BRQAYURZXVFWHI-BGOSZGKNSA-N. The full InChI is InChI=1S/C27H36O5.C11H20O2/c1-6-7-18-8-9-19(16(4)10-18)12-20-13-22(17(5)11-21(20)15(2)3)27-26(31)25(30)24(29)23(14-28)32-27;1-8(12)11(5,6)7-9(13)10(2,3)4/h6-11,13,15,23-31H,12,14H2,1-5H3;7H2,1-6H3/b7-6+;/t23-,24-,25+,26-,27+;/m1./s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione has a molecular weight of 624.86 g/mol, XLogP of 6.17, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[2-methyl-5-[[2-methyl-4-[(E)-prop-1-enyl]phenyl]methyl]-4-propan-2-ylphenyl]oxane-3,4,5-triol;3,3,6,6-tetramethylheptane-2,5-dione is sourced from PubChem (CID 157440619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).