[(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate

C21H28O8 — CID 162789880

IUPAC[(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)CO[C@@](C)([C@H](C)O)[C@H]1OC(C)=O
InChIInChI=1S/C21H28O8/c1-10(2)19(24)29-17-16-12(4)20(25)28-15(16)8-11(3)9-26-21(7,13(5)22)18(17)27-14(6)23/h8,13,15-18,22H,1,4,9H2,2-3,5-7H3/b11-8-/t13-,15-,16-,17-,18-,21-/m0/s1
InChIKeyNCAKRLCHHKDUKE-PAMSWNPGSA-N
MW408.45 g/mol
LogP1.62
Rot. Bonds4

About [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate

[(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate (PubChem CID 162789880) has the molecular formula C21H28O8 and a molecular weight of 408.45 g/mol. Its IUPAC name is [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate
PubChem CID162789880
Molecular FormulaC21H28O8
Molecular Weight408.45 g/mol
Exact Mass408.18
IUPAC Name[(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)CO[C@@](C)([C@H](C)O)[C@H]1OC(C)=O
InChIInChI=1S/C21H28O8/c1-10(2)19(24)29-17-16-12(4)20(25)28-15(16)8-11(3)9-26-21(7,13(5)22)18(17)27-14(6)23/h8,13,15-18,22H,1,4,9H2,2-3,5-7H3/b11-8-/t13-,15-,16-,17-,18-,21-/m0/s1
InChIKeyNCAKRLCHHKDUKE-PAMSWNPGSA-N
XLogP1.62
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[(3aS,4S,5S,6S,7S,10Z,11aS)-5-acetyloxy-6-hydroxy-6,7,10-trimethyl-3-methylidene-2,9-dioxo-4,5,7,11a-tetrahydro-3aH-furo[2,3-e]oxecin-4-yl] 2-methylprop-2-enoate
CID 163079294
[(2Z,4R,8S,9S,10S,11R)-10-acetyloxy-2,11-dimethyl-7-methylidene-6,12-dioxo-5,14-dioxatricyclo[9.2.1.04,8]tetradeca-1(13),2-dien-9-yl] 2-methylprop-2-enoate
CID 163070949
(6-hydroxy-6,10-dimethyl-3-methylidene-2,7-dioxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) 2-methylprop-2-enoate
CID 163086151
methyl (3aS,4S,5S,6E,10E,11aR)-5-hydroxy-10-methyl-3-methylidene-4-(2-methylprop-2-enoyloxy)-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 163007925
[(3S,8R,9Z)-10-methyl-5-methylidene-6,14-dioxo-7,13-dioxatricyclo[10.2.1.04,8]pentadeca-1(15),9-dien-3-yl] 2-methylprop-2-enoate
CID 90661008
[(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
[(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
[(3aR,4S,5S,6E,10E,11aR)-5-acetyloxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 162881483
[(6E,10Z)-5-acetyloxy-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 45360186
(8-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl) acetate
CID 162891935
[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6-(hydroxymethyl)-10-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 10716200
[(6Z,10Z)-8,9-dihydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylprop-2-enoate
CID 22298491

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate?
The IUPAC name of [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate (CID 162789880) is [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@H]1[C@H]2C(=C)C(=O)O[C@H]2/C=C(/C)CO[C@@](C)([C@H](C)O)[C@H]1OC(C)=O.
What is the InChIKey of [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate?
The InChIKey is NCAKRLCHHKDUKE-PAMSWNPGSA-N. The full InChI is InChI=1S/C21H28O8/c1-10(2)19(24)29-17-16-12(4)20(25)28-15(16)8-11(3)9-26-21(7,13(5)22)18(17)27-14(6)23/h8,13,15-18,22H,1,4,9H2,2-3,5-7H3/b11-8-/t13-,15-,16-,17-,18-,21-/m0/s1.
What are the key properties of [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate?
[(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate has a molecular weight of 408.45 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5S,6S,9Z,10aS)-5-acetyloxy-6-[(1S)-1-hydroxyethyl]-6,9-dimethyl-3-methylidene-2-oxo-4,5,8,10a-tetrahydro-3aH-furo[2,3-e]oxonin-4-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 162789880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).