[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate

C20H32O4 — CID 162960698

IUPAC[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C20H32O4/c1-7-14(5)19(22)23-15-11-13(4)9-8-10-20(6)18(24-20)17(21)16(15)12(2)3/h7,9,12,15-18,21H,8,10-11H2,1-6H3/b13-9+,14-7-/t15-,16+,17+,18+,20-/m0/s1
InChIKeyULRHOYLBAZFSHH-BYUXLVIUSA-N
MW336.47 g/mol
LogP3.79
Rot. Bonds3

About [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate

[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate (PubChem CID 162960698) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate
PubChem CID162960698
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate
SMILESC/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]1C(C)C
InChIInChI=1S/C20H32O4/c1-7-14(5)19(22)23-15-11-13(4)9-8-10-20(6)18(24-20)17(21)16(15)12(2)3/h7,9,12,15-18,21H,8,10-11H2,1-6H3/b13-9+,14-7-/t15-,16+,17+,18+,20-/m0/s1
InChIKeyULRHOYLBAZFSHH-BYUXLVIUSA-N
XLogP3.79
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate with MolForge

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Related Compounds

Mupirocin
CID 446596
Laulimalide
CID 6918457
[(3aR,4R,5Z,10R,11R,11aS)-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate
CID 44409577
[(3aR,4R,5E,10R,11R,11aS)-6-formyl-11-hydroxy-3-methylidene-2-oxospiro[4,7,8,9,11,11a-hexahydro-3aH-cyclodeca[b]furan-10,2'-oxirane]-4-yl] 2-methylprop-2-enoate
CID 44398301
2-Butenoic acid, 2-methyl-, (1aR,3R,3aR,6aR,7E,9S,10aR)-1a,2,3,3a,4,5,6a,9,10,10a-decahydro-9-hydroxy-1a,8-dimethyl-4-methylene-5-oxooxireno(5,6)cyclodeca(1,2-b)furan-3-yl ester, (2E)-
CID 70697714
[(1R,2R,4R,6R,8S,9Z,11R)-8-hydroxy-4,9-dimethyl-14-methylidene-13-oxo-5,12-dioxatricyclo[9.3.0.04,6]tetradec-9-en-2-yl] (E)-2-(hydroxymethyl)-4-(2-hydroxy-3-methylbutanoyl)oxybut-2-enoate
CID 145958685
(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-methoxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 10864370
[(E,1S)-1-[(1R,3S,7S,8S,10S,12S,15Z,18R)-7-hydroxy-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-12-yl]-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl] acetate
CID 44369766
[(1R,3S,7S,8R,10S,12S,15Z,18R)-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-14-oxo-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-7-yl] acetate
CID 44369846
(1R,3S,7R,8R,10R,12S,15Z,18R)-7-hydroxy-12-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-3-methyl-5-methylidene-9,13,22-trioxatricyclo[16.3.1.08,10]docosa-15,19-dien-14-one
CID 44369863
Vibsanin A
CID 154708213
Glaucolide K
CID 11719358

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate (CID 162960698) is [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate is C/C=C(/C)C(=O)O[C@H]1C/C(C)=C/CC[C@]2(C)O[C@@H]2[C@H](O)[C@@H]1C(C)C.
What is the InChIKey of [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate?
The InChIKey is ULRHOYLBAZFSHH-BYUXLVIUSA-N. The full InChI is InChI=1S/C20H32O4/c1-7-14(5)19(22)23-15-11-13(4)9-8-10-20(6)18(24-20)17(21)16(15)12(2)3/h7,9,12,15-18,21H,8,10-11H2,1-6H3/b13-9+,14-7-/t15-,16+,17+,18+,20-/m0/s1.
What are the key properties of [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate?
[(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate has a molecular weight of 336.47 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,6E,10S)-2-hydroxy-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-4-yl] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 162960698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).