[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate

C22H30O8 — CID 162937055

IUPAC[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/CO)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C22H30O8/c1-5-12(2)21(26)30-20-18-13(3)22(27)29-17(18)9-15(10-23)7-6-8-16(11-24)19(20)28-14(4)25/h8-9,12,17-20,23-24H,3,5-7,10-11H2,1-2,4H3/b15-9+,16-8-/t12-,17-,18+,19+,20+/m1/s1
InChIKeyLQQVURUBFJKELJ-YKDHLUARSA-N
MW422.47 g/mol
LogP1.61
Rot. Bonds6

About [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate

[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate (PubChem CID 162937055) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate.

Molecular Properties

Compound Name[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
PubChem CID162937055
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
SMILESC=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/CO)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12
InChIInChI=1S/C22H30O8/c1-5-12(2)21(26)30-20-18-13(3)22(27)29-17(18)9-15(10-23)7-6-8-16(11-24)19(20)28-14(4)25/h8-9,12,17-20,23-24H,3,5-7,10-11H2,1-2,4H3/b15-9+,16-8-/t12-,17-,18+,19+,20+/m1/s1
InChIKeyLQQVURUBFJKELJ-YKDHLUARSA-N
XLogP1.61
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 51.61
H-Bond Donors ≤ 52
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,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate with MolForge

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Related Compounds

[(3aS,4R,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162937057
methyl (3aS,4S,5R,6E,10E,11aR)-4-acetyloxy-10-(hydroxymethyl)-5-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-6-carboxylate
CID 162924764
[(3aS,4S,5R,6E,10Z,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162869377
[(3aS,4R,5S,6E,10E,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate
CID 162869371
[(3aR,4R,5S,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-5-methoxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 124928805
[(3aS,4S,5S,6E,10E,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 163048593
[(3aR,4R,5S,10Z,11aR)-6-formyl-5-hydroxy-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2S)-2-methylbutanoate
CID 129448424
[(3aR,4S,5R,6Z,10Z,11aR)-6-formyl-10-(hydroxymethyl)-4-[(2R)-2-methylbutanoyl]oxy-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-5-yl] octadecanoate
CID 162891737
[6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 162900821
[(3aR,6E,10E,11aR)-6-formyl-10-(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-methylbutanoate
CID 177423913
[(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
[(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

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The IUPAC name of [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate (CID 162937055) is [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate.
What is the SMILES notation for [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The canonical SMILES for [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate is C=C1C(=O)O[C@@H]2/C=C(/CO)CC/C=C(/CO)[C@H](OC(C)=O)[C@@H](OC(=O)[C@H](C)CC)[C@@H]12.
What is the InChIKey of [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
The InChIKey is LQQVURUBFJKELJ-YKDHLUARSA-N. The full InChI is InChI=1S/C22H30O8/c1-5-12(2)21(26)30-20-18-13(3)22(27)29-17(18)9-15(10-23)7-6-8-16(11-24)19(20)28-14(4)25/h8-9,12,17-20,23-24H,3,5-7,10-11H2,1-2,4H3/b15-9+,16-8-/t12-,17-,18+,19+,20+/m1/s1.
What are the key properties of [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate?
[(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate has a molecular weight of 422.47 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,5S,6Z,10E,11aR)-5-acetyloxy-6,10-bis(hydroxymethyl)-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (2R)-2-methylbutanoate is sourced from PubChem (CID 162937055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).