[(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate

C27H38O8 — CID 155550020

IUPAC[(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate
SMILESC=CC(=C)CCC1(C)C(C)CC(O)C23C(=C[C@H](OC(=O)CC)CC12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C27H38O8/c1-8-15(3)10-11-26(7)16(4)12-22(30)27-20(13-19(14-21(26)27)34-23(31)9-2)24(32-17(5)28)35-25(27)33-18(6)29/h8,13,16,19,21-22,24-25,30H,1,3,9-12,14H2,2,4-7H3/t16?,19-,21?,22?,24-,25+,26?,27?/m0/s1
InChIKeyNJOZTRHBLQOIOT-GFXJXTHCSA-N
MW490.59 g/mol
LogP3.98
Rot. Bonds8

About [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate

[(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate (PubChem CID 155550020) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate.

Molecular Properties

Compound Name[(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate
PubChem CID155550020
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name[(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate
SMILESC=CC(=C)CCC1(C)C(C)CC(O)C23C(=C[C@H](OC(=O)CC)CC12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C27H38O8/c1-8-15(3)10-11-26(7)16(4)12-22(30)27-20(13-19(14-21(26)27)34-23(31)9-2)24(32-17(5)28)35-25(27)33-18(6)29/h8,13,16,19,21-22,24-25,30H,1,3,9-12,14H2,2,4-7H3/t16?,19-,21?,22?,24-,25+,26?,27?/m0/s1
InChIKeyNJOZTRHBLQOIOT-GFXJXTHCSA-N
XLogP3.98
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 53.98
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': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate?
The IUPAC name of [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate (CID 155550020) is [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate.
What is the SMILES notation for [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate?
The canonical SMILES for [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate is C=CC(=C)CCC1(C)C(C)CC(O)C23C(=C[C@H](OC(=O)CC)CC12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O.
What is the InChIKey of [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate?
The InChIKey is NJOZTRHBLQOIOT-GFXJXTHCSA-N. The full InChI is InChI=1S/C27H38O8/c1-8-15(3)10-11-26(7)16(4)12-22(30)27-20(13-19(14-21(26)27)34-23(31)9-2)24(32-17(5)28)35-25(27)33-18(6)29/h8,13,16,19,21-22,24-25,30H,1,3,9-12,14H2,2,4-7H3/t16?,19-,21?,22?,24-,25+,26?,27?/m0/s1.
What are the key properties of [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate?
[(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate has a molecular weight of 490.59 g/mol, XLogP of 3.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,5R)-1,3-diacetyloxy-10-hydroxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] propanoate is sourced from PubChem (CID 155550020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).