[(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate

C26H38O10 — CID 132582897

IUPAC[(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@H](C)CCC(=O)[C@](C)(O)[C@H](OC(=O)/C(C)=C\C)C2OC(=O)C(COC)C2[C@@H]1O
InChIInChI=1S/C26H38O10/c1-8-13(3)23(29)34-20-15(5)10-11-17(27)26(6,32)22(36-24(30)14(4)9-2)21-18(19(20)28)16(12-33-7)25(31)35-21/h8-9,15-16,18-22,28,32H,10-12H2,1-7H3/b13-8-,14-9-/t15-,16?,18?,19+,20-,21?,22-,26+/m1/s1
InChIKeyLXTJURDIDIAZNB-HUHGFVCOSA-N
MW510.58 g/mol
LogP1.66
Rot. Bonds6

About [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate

[(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate (PubChem CID 132582897) has the molecular formula C26H38O10 and a molecular weight of 510.58 g/mol. Its IUPAC name is [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
PubChem CID132582897
Molecular FormulaC26H38O10
Molecular Weight510.58 g/mol
Exact Mass510.25
IUPAC Name[(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@@H]1[C@H](C)CCC(=O)[C@](C)(O)[C@H](OC(=O)/C(C)=C\C)C2OC(=O)C(COC)C2[C@@H]1O
InChIInChI=1S/C26H38O10/c1-8-13(3)23(29)34-20-15(5)10-11-17(27)26(6,32)22(36-24(30)14(4)9-2)21-18(19(20)28)16(12-33-7)25(31)35-21/h8-9,15-16,18-22,28,32H,10-12H2,1-7H3/b13-8-,14-9-/t15-,16?,18?,19+,20-,21?,22-,26+/m1/s1
InChIKeyLXTJURDIDIAZNB-HUHGFVCOSA-N
XLogP1.66
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(3aR,4R,5R,6R,10R,11R,11aS)-4,10-dihydroxy-6,10-dimethyl-3-methylidene-5-(2-methylpropanoyloxy)-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydrocyclodeca[b]furan-11-yl] (Z)-2-methylbut-2-enoate
CID 162952266
[(3aS,4S,5S,6S,10E,11aR)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 163024323
[(3aS,4R,5R,6R)-5,6-dihydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbut-2-enoate
CID 91179570
cis-(3S,4R)-2-hydroxy-2,3,4-trimethylcyclohexan-1-one
CID 10920759
[(1R,2S,3S,4R,7R,8S,10R,11R,13S,14R)-2-hydroxy-4-(hydroxymethyl)-10,14-dimethyl-5-oxo-6,9,15-trioxapentacyclo[9.4.0.01,14.03,7.08,10]pentadecan-13-yl] (E)-2-methylbut-2-enoate
CID 162897233
(4-acetyloxy-8-hydroxy-1,5,8-trimethyl-2-oxo-1,3a,4,8a,9,9a-hexahydroazuleno[6,5-b]furan-9-yl) 2-methylbut-2-enoate
CID 162941413
[(1S,2R,3R,5R,9R,10R,11S)-10-hydroxy-5,9-dimethyl-14-methylidene-13-oxo-4,12-dioxatricyclo[9.3.0.03,5]tetradecan-2-yl] (E)-2-methylbut-2-enoate
CID 154495912
[(4S,4aR,5R,6S,9aS)-4-methoxy-3,4a,5-trimethyl-2-oxo-4,5,6,7,8,9a-hexahydrobenzo[f][1]benzofuran-6-yl] (Z)-2-methylbut-2-enoate
CID 11325867
(3S,3aS,4R,5Z,9S,11aS)-4,9-dihydroxy-3-(methoxymethyl)-6-methyl-10-methylidene-3,3a,4,7,8,9,11,11a-octahydrocyclodeca[b]furan-2-one
CID 162857666
[(1R,2S,5R,6R,7S,11R)-11-methoxy-5-(methoxymethyl)-9,13-dimethyl-4-oxo-3,14-dioxatricyclo[9.2.1.02,6]tetradeca-9,12-dien-7-yl] 2-methylprop-2-enoate
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(5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl) (Z)-2-methylbut-2-enoate
CID 45359674
[(1S,2R,5R,6S,9S,10S,11S,13S,14R)-5,9-dimethyl-4-oxospiro[3,12-dioxatetracyclo[7.5.0.02,6.011,13]tetradecane-14,2'-oxirane]-10-yl] (Z)-2-methylbut-2-enoate
CID 124871483

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate (CID 132582897) is [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@@H]1[C@H](C)CCC(=O)[C@](C)(O)[C@H](OC(=O)/C(C)=C\C)C2OC(=O)C(COC)C2[C@@H]1O.
What is the InChIKey of [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is LXTJURDIDIAZNB-HUHGFVCOSA-N. The full InChI is InChI=1S/C26H38O10/c1-8-13(3)23(29)34-20-15(5)10-11-17(27)26(6,32)22(36-24(30)14(4)9-2)21-18(19(20)28)16(12-33-7)25(31)35-21/h8-9,15-16,18-22,28,32H,10-12H2,1-7H3/b13-8-,14-9-/t15-,16?,18?,19+,20-,21?,22-,26+/m1/s1.
What are the key properties of [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate?
[(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 510.58 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R,6R,10R,11R)-4,10-dihydroxy-3-(methoxymethyl)-6,10-dimethyl-11-[(Z)-2-methylbut-2-enoyl]oxy-2,9-dioxo-3a,4,5,6,7,8,11,11a-octahydro-3H-cyclodeca[b]furan-5-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 132582897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).