[(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate

C24H34O7 — CID 162993908

IUPAC[(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate
SMILESC=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(CO)[C@H](C1)C(C)=C[C@H](OC(C)=O)[C@@H]2OC(=O)/C(C)=C/C
InChIInChI=1S/C24H34O7/c1-8-14(4)23(28)31-22-20(29-16(6)26)9-15(5)19-10-18(13(2)3)11-21(30-17(7)27)24(19,22)12-25/h8-9,18-22,25H,2,10-12H2,1,3-7H3/b14-8+/t18-,19+,20-,21-,22-,24+/m0/s1
InChIKeyCDALOONAMBNUSI-LZUSEWBZSA-N
MW434.53 g/mol
LogP3.27
Rot. Bonds6

About [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate

[(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate (PubChem CID 162993908) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate
PubChem CID162993908
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate
SMILESC=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(CO)[C@H](C1)C(C)=C[C@H](OC(C)=O)[C@@H]2OC(=O)/C(C)=C/C
InChIInChI=1S/C24H34O7/c1-8-14(4)23(28)31-22-20(29-16(6)26)9-15(5)19-10-18(13(2)3)11-21(30-17(7)27)24(19,22)12-25/h8-9,18-22,25H,2,10-12H2,1,3-7H3/b14-8+/t18-,19+,20-,21-,22-,24+/m0/s1
InChIKeyCDALOONAMBNUSI-LZUSEWBZSA-N
XLogP3.27
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[(1R,2R,4R,6R)-1-methyl-4-prop-1-en-2-yl-7-oxabicyclo[4.1.0]heptan-2-yl] acetate
CID 102203535
[(1S,4S,5R)-4-acetyloxy-6-methylidene-5-prop-1-en-2-ylcyclohex-2-en-1-yl] (E)-2-methylbut-2-enoate
CID 163189224
(7-acetyloxy-4-hydroxy-5a,9-dimethyl-3-methylidene-2-oxo-4,5,6,7,9a,9b-hexahydro-3aH-benzo[g][1]benzofuran-6-yl) 2-(hydroxymethyl)prop-2-enoate
CID 85410462
[(6S,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 146029976
[(6S,7R,9bR)-5,7-diacetyloxy-6-hydroxy-6,9-dimethyl-3-methylidene-2-oxo-4,5,6a,7,9a,9b-hexahydro-3aH-azuleno[4,5-b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 11969994
(8-acetyloxy-5,8a-dimethyl-3-methylidene-2-oxo-4,4a,7,8,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-9-yl) 4-hydroxy-2-methylbut-2-enoate
CID 163056274
(8-acetyloxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,6,7,8,9,11a-octahydrocyclodeca[b]furan-5-yl) 2-methylbut-2-enoate
CID 163007418
[(1S,2S,4R,6R,7S,8S,9R,11S)-7-acetyloxy-1,6-dimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-9-prop-1-en-2-yl-5,12-dioxatricyclo[9.1.0.04,6]dodecan-2-yl] (Z)-2-methylbut-2-enoate
CID 162949645
(1S,2S,4S)-2-[(4-methoxyphenyl)methoxy]-1-methyl-4-prop-1-en-2-ylcyclopentane-1-carboxylic acid
CID 132543717
[(3aR,4R,5Z,7S,9S,10Z,11aR)-9-acetyloxy-7-hydroxy-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-2-methylbut-2-enoate
CID 5317283
2-[4a-methyl-5-(2-methylbut-2-enoyloxy)-8-methylidene-1,2,3,4,5,6,7,8a-octahydronaphthalen-2-yl]prop-2-enoic acid
CID 163106806
[(3aR,4R,5E,7S,9S,10E,11aR)-9-acetyloxy-7-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,7,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (Z)-2-methylbut-2-enoate
CID 131878049

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate (CID 162993908) is [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate is C=C(C)[C@@H]1C[C@H](OC(C)=O)[C@@]2(CO)[C@H](C1)C(C)=C[C@H](OC(C)=O)[C@@H]2OC(=O)/C(C)=C/C.
What is the InChIKey of [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate?
The InChIKey is CDALOONAMBNUSI-LZUSEWBZSA-N. The full InChI is InChI=1S/C24H34O7/c1-8-14(4)23(28)31-22-20(29-16(6)26)9-15(5)19-10-18(13(2)3)11-21(30-17(7)27)24(19,22)12-25/h8-9,18-22,25H,2,10-12H2,1,3-7H3/b14-8+/t18-,19+,20-,21-,22-,24+/m0/s1.
What are the key properties of [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate?
[(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate has a molecular weight of 434.53 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4aR,6S,8S,8aS)-2,8-diacetyloxy-8a-(hydroxymethyl)-4-methyl-6-prop-1-en-2-yl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-1-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 162993908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).