[(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate

C29H36O8 — CID 102120216

IUPAC[(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate
SMILESC[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C\c2ccccc2)[C@]2(C)[C@H](C(=O)CC[C@]23CO3)[C@@]1(C)[C@@H]1C[C@]2(O)CCO[C@H]2O1
InChIInChI=1S/C29H36O8/c1-17-22(32)24(37-21(31)10-9-18-7-5-4-6-8-18)27(3)23(19(30)11-12-29(27)16-35-29)26(17,2)20-15-28(33)13-14-34-25(28)36-20/h4-10,17,20,22-25,32-33H,11-16H2,1-3H3/b10-9-/t17-,20+,22-,23-,24+,25+,26-,27+,28-,29+/m1/s1
InChIKeyHPGBLSXJZNOZKS-XJGJZSJSSA-N
MW512.60 g/mol
LogP2.65
Rot. Bonds4

About [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate

[(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate (PubChem CID 102120216) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name[(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate
PubChem CID102120216
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Name[(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate
SMILESC[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C\c2ccccc2)[C@]2(C)[C@H](C(=O)CC[C@]23CO3)[C@@]1(C)[C@@H]1C[C@]2(O)CCO[C@H]2O1
InChIInChI=1S/C29H36O8/c1-17-22(32)24(37-21(31)10-9-18-7-5-4-6-8-18)27(3)23(19(30)11-12-29(27)16-35-29)26(17,2)20-15-28(33)13-14-34-25(28)36-20/h4-10,17,20,22-25,32-33H,11-16H2,1-3H3/b10-9-/t17-,20+,22-,23-,24+,25+,26-,27+,28-,29+/m1/s1
InChIKeyHPGBLSXJZNOZKS-XJGJZSJSSA-N
XLogP2.65
TPSA114.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.60
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate with MolForge

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Related Compounds

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CID 162953159
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(7,12-diacetyloxy-2,4-dihydroxy-2,6,10,10-tetramethyl-11-oxatricyclo[7.2.1.01,6]dodecan-5-yl) 3-phenylprop-2-enoate
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(4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl) 3-phenylprop-2-enoate
CID 75110970
[(4aR,5R,6R,6aS,7R,10aS,11aR,11bR)-4a,6,10a-trihydroxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
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oxolan-3-yl 3-phenylprop-2-enoate
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[(4aR,5R,6R,6aS,7S,10aS,11aR,11bR)-4a,6-dihydroxy-10a-methoxy-4,4,7,11b-tetramethyl-9-oxo-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-5-yl] 3-phenylprop-2-enoate
CID 162993977
[2-[[(2R,3S,6R,7R,8R,14S)-4-ethenyl-3-hydroxy-2,4,7,14-tetramethyl-9-oxo-6-tricyclo[5.4.3.01,8]tetradecanyl]oxy]-2-oxoethyl] (E)-3-(3-cyanophenyl)prop-2-enoate
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[(1S,2R,7S,8R,10R)-10-hydroxy-1,5-dimethyl-8-propan-2-yl-11-oxatricyclo[6.2.1.02,6]undec-5-en-7-yl] (E)-3-phenylprop-2-enoate
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CID 71592173

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate?
The IUPAC name of [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate (CID 102120216) is [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate.
What is the SMILES notation for [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate?
The canonical SMILES for [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate is C[C@@H]1[C@@H](O)[C@H](OC(=O)/C=C\c2ccccc2)[C@]2(C)[C@H](C(=O)CC[C@]23CO3)[C@@]1(C)[C@@H]1C[C@]2(O)CCO[C@H]2O1.
What is the InChIKey of [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate?
The InChIKey is HPGBLSXJZNOZKS-XJGJZSJSSA-N. The full InChI is InChI=1S/C29H36O8/c1-17-22(32)24(37-21(31)10-9-18-7-5-4-6-8-18)27(3)23(19(30)11-12-29(27)16-35-29)26(17,2)20-15-28(33)13-14-34-25(28)36-20/h4-10,17,20,22-25,32-33H,11-16H2,1-3H3/b10-9-/t17-,20+,22-,23-,24+,25+,26-,27+,28-,29+/m1/s1.
What are the key properties of [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate?
[(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate has a molecular weight of 512.60 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4S,4aR,8R,8aS)-4-[(3aR,5S,6aS)-3a-hydroxy-3,4,5,6a-tetrahydro-2H-furo[2,3-b]furan-5-yl]-2-hydroxy-3,4,8a-trimethyl-5-oxospiro[1,2,3,4a,6,7-hexahydronaphthalene-8,2'-oxirane]-1-yl] (Z)-3-phenylprop-2-enoate is sourced from PubChem (CID 102120216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).