[(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

C23H31NO7 — CID 118620551

IUPAC[(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C(C)(C)CCO[N+](=O)[O-])cc1O
InChIInChI=1S/C23H31NO7/c1-14(2)18-7-6-16(13-30-15(3)25)10-19(18)22-20(26)11-17(12-21(22)27)23(4,5)8-9-31-24(28)29/h10-12,18-19,26-27H,1,6-9,13H2,2-5H3/t18-,19+/m1/s1
InChIKeyZNGBSHJENAJCDP-MOPGFXCFSA-N
MW433.50 g/mol
LogP4.53
Rot. Bonds9

About [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate

[(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate (PubChem CID 118620551) has the molecular formula C23H31NO7 and a molecular weight of 433.50 g/mol. Its IUPAC name is [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.

Molecular Properties

Compound Name[(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
PubChem CID118620551
Molecular FormulaC23H31NO7
Molecular Weight433.50 g/mol
Exact Mass433.21
IUPAC Name[(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
SMILESC=C(C)[C@H]1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C(C)(C)CCO[N+](=O)[O-])cc1O
InChIInChI=1S/C23H31NO7/c1-14(2)18-7-6-16(13-30-15(3)25)10-19(18)22-20(26)11-17(12-21(22)27)23(4,5)8-9-31-24(28)29/h10-12,18-19,26-27H,1,6-9,13H2,2-5H3/t18-,19+/m1/s1
InChIKeyZNGBSHJENAJCDP-MOPGFXCFSA-N
XLogP4.53
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(3S)-3-[4-(6-bromo-2-methylhexan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611217
[(3R,4R)-3-[4-(8-bromo-2-methyloctan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 90128581
[(3S)-3-[4-(7-bromo-2-methylheptan-2-yl)-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 144611255
hexyl 2-[4-[3-(acetyloxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3-hydroxy-5-(4-nitrooxybutanoyloxy)phenyl]-2-methylpropanoate
CID 118620202
[(3S,4S)-3-(2,6-dihydroxy-4-pentylphenyl)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 118388857
3-[3,5-dihydroxy-4-[(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
CID 90376089
[(3S,4S)-3-[4-[1-[(Z)-hex-1-enyl]cyclopentyl]-2,6-dihydroxyphenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate
CID 90128633
3-[3,5-dihydroxy-2-[(1S,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]phenyl]propyl nitrate
CID 118620177
5-(2-methylheptan-2-yl)-2-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
CID 118642871
(E)-4-[3-hydroxy-5-[2-methyl-1-(4-nitrooxybutoxy)-1-oxopropan-2-yl]-2-(3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl)phenoxy]-4-oxobut-2-enoic acid
CID 90376554
2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-(2-methyl-6-piperidin-1-ylhexan-2-yl)benzene-1,3-diol;[(3S,4S)-3-[2-methoxy-6-methyl-4-(2-methyl-6-piperidin-1-ylhexan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methanol
CID 158976259
2-[(1S,6S)-3-(hydroxymethyl)-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-5-propylbenzene-1,3-diol
CID 139494848

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The IUPAC name of [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate (CID 118620551) is [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate.
What is the SMILES notation for [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The canonical SMILES for [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate is C=C(C)[C@H]1CCC(COC(C)=O)=C[C@@H]1c1c(O)cc(C(C)(C)CCO[N+](=O)[O-])cc1O.
What is the InChIKey of [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
The InChIKey is ZNGBSHJENAJCDP-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H31NO7/c1-14(2)18-7-6-16(13-30-15(3)25)10-19(18)22-20(26)11-17(12-21(22)27)23(4,5)8-9-31-24(28)29/h10-12,18-19,26-27H,1,6-9,13H2,2-5H3/t18-,19+/m1/s1.
What are the key properties of [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate?
[(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate has a molecular weight of 433.50 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-[2,6-dihydroxy-4-(2-methyl-4-nitrooxybutan-2-yl)phenyl]-4-prop-1-en-2-ylcyclohexen-1-yl]methyl acetate is sourced from PubChem (CID 118620551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).