[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

C31H44O12 — CID 162891096

IUPAC[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=CC(C)(CCC=C(C)C)OC1OC(COC(=O)C=Cc2ccc(O)cc2)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O
InChIInChI=1S/C31H44O12/c1-6-31(5,15-7-8-17(2)3)43-30-27(38)28(42-29-26(37)25(36)23(34)18(4)40-29)24(35)21(41-30)16-39-22(33)14-11-19-9-12-20(32)13-10-19/h6,8-14,18,21,23-30,32,34-38H,1,7,15-16H2,2-5H3
InChIKeyPBSSXKRXMOFPNP-UHFFFAOYSA-N
MW608.68 g/mol
LogP1.32
Rot. Bonds12

About [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate

[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 162891096) has the molecular formula C31H44O12 and a molecular weight of 608.68 g/mol. Its IUPAC name is [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID162891096
Molecular FormulaC31H44O12
Molecular Weight608.68 g/mol
Exact Mass608.28
IUPAC Name[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
SMILESC=CC(C)(CCC=C(C)C)OC1OC(COC(=O)C=Cc2ccc(O)cc2)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O
InChIInChI=1S/C31H44O12/c1-6-31(5,15-7-8-17(2)3)43-30-27(38)28(42-29-26(37)25(36)23(34)18(4)40-29)24(35)21(41-30)16-39-22(33)14-11-19-9-12-20(32)13-10-19/h6,8-14,18,21,23-30,32,34-38H,1,7,15-16H2,2-5H3
InChIKeyPBSSXKRXMOFPNP-UHFFFAOYSA-N
XLogP1.32
TPSA184.60 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500608.68
LogP ≤ 51.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-5-hydroxy-2-(hydroxymethyl)-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 167996507
[(2R,3R,4S,5R,6R)-3,5,6-trihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 163190633
[3,5-dihydroxy-6-phenylmethoxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162987299
[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-phenylmethoxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162987300
[3,4,6-trihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 75110999
[(3R,5S,6R)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-3,5-dihydroxy-4-[(2S,3S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 131980505
[6-[2-[4-[2-(dimethylamino)ethyl]phenoxy]-3,5-dihydroxy-6-methyloxan-4-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162835273
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1S,2R)-2-hydroxycyclohexyl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 101464922
[3,4,5-trihydroxy-6-(4-methyl-5-oxooxolan-3-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 74202884
(3,4,5-trihydroxy-6-methoxyoxan-2-yl)methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892461
[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 162892462
(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[(3R,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
CID 163018007

Frequently Asked Questions

What is the IUPAC name of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate (CID 162891096) is [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is C=CC(C)(CCC=C(C)C)OC1OC(COC(=O)C=Cc2ccc(O)cc2)C(O)C(OC2OC(C)C(O)C(O)C2O)C1O.
What is the InChIKey of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is PBSSXKRXMOFPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44O12/c1-6-31(5,15-7-8-17(2)3)43-30-27(38)28(42-29-26(37)25(36)23(34)18(4)40-29)24(35)21(41-30)16-39-22(33)14-11-19-9-12-20(32)13-10-19/h6,8-14,18,21,23-30,32,34-38H,1,7,15-16H2,2-5H3.
What are the key properties of [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate?
[6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 608.68 g/mol, XLogP of 1.32, 12 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(3,7-dimethylocta-1,6-dien-3-yloxy)-3,5-dihydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methyl 3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 162891096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).