[(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] (Z)-2-methylbut-2-enoate

C29H40O8 — CID 155559021

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] (Z)-2-methylbut-2-enoate
SMILESC=CC(=C)CCC1(C)C(C)CC(O)C23C(=C[C@H](OC(=O)/C(C)=C\C)CC12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C29H40O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9-10,14,18,21,23-24,26-27,32H,1,3,11-13,15H2,2,4-8H3/b17-10-/t18?,21-,23?,24?,26-,27+,28?,29?/m0/s1
InChIKeyPQVAFCDZYYLAEY-MGKOUKOVSA-N
MW516.63 g/mol
LogP4.54
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] (Z)-2-methylbut-2-enoate

[(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] (Z)-2-methylbut-2-enoate (PubChem CID 155559021) has the molecular formula C29H40O8 and a molecular weight of 516.63 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] (Z)-2-methylbut-2-enoate.

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] (Z)-2-methylbut-2-enoate
PubChem CID155559021
Molecular FormulaC29H40O8
Molecular Weight516.63 g/mol
Exact Mass516.27
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] (Z)-2-methylbut-2-enoate
SMILESC=CC(=C)CCC1(C)C(C)CC(O)C23C(=C[C@H](OC(=O)/C(C)=C\C)CC12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
InChIInChI=1S/C29H40O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9-10,14,18,21,23-24,26-27,32H,1,3,11-13,15H2,2,4-8H3/b17-10-/t18?,21-,23?,24?,26-,27+,28?,29?/m0/s1
InChIKeyPQVAFCDZYYLAEY-MGKOUKOVSA-N
XLogP4.54
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.63
LogP ≤ 54.54
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': 'Michael_acceptor_1', '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] (Z)-2-methylbut-2-enoate?
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] (Z)-2-methylbut-2-enoate (CID 155559021) 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] (Z)-2-methylbut-2-enoate.
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] (Z)-2-methylbut-2-enoate?
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] (Z)-2-methylbut-2-enoate is C=CC(=C)CCC1(C)C(C)CC(O)C23C(=C[C@H](OC(=O)/C(C)=C\C)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] (Z)-2-methylbut-2-enoate?
The InChIKey is PQVAFCDZYYLAEY-MGKOUKOVSA-N. The full InChI is InChI=1S/C29H40O8/c1-9-16(3)11-12-28(8)18(5)13-24(32)29-22(26(34-19(6)30)37-27(29)35-20(7)31)14-21(15-23(28)29)36-25(33)17(4)10-2/h9-10,14,18,21,23-24,26-27,32H,1,3,11-13,15H2,2,4-8H3/b17-10-/t18?,21-,23?,24?,26-,27+,28?,29?/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] (Z)-2-methylbut-2-enoate?
[(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] (Z)-2-methylbut-2-enoate has a molecular weight of 516.63 g/mol, XLogP of 4.54, 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] (Z)-2-methylbut-2-enoate is sourced from PubChem (CID 155559021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).