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

C27H38O8 — CID 73352260

IUPAC[(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2C[C@@H](OC(C)=O)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C
InChIInChI=1S/C27H38O8/c1-9-15(2)10-11-26(7)16(3)12-23(31-8)27-21(13-20(14-22(26)27)32-17(4)28)24(33-18(5)29)35-25(27)34-19(6)30/h9,13,16,20,22-25H,1-2,10-12,14H2,3-8H3/t16-,20-,22+,23+,24+,25-,26-,27-/m0/s1
InChIKeyBZVDIOLNPIHYMD-FIHQBSKBSA-N
MW490.59 g/mol
LogP4.24
Rot. Bonds8

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

[(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate (PubChem CID 73352260) has the molecular formula C27H38O8 and a molecular weight of 490.59 g/mol. Its IUPAC name is [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate.

Molecular Properties

Compound Name[(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
PubChem CID73352260
Molecular FormulaC27H38O8
Molecular Weight490.59 g/mol
Exact Mass490.26
IUPAC Name[(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate
SMILESC=CC(=C)CC[C@]1(C)[C@H]2C[C@@H](OC(C)=O)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C
InChIInChI=1S/C27H38O8/c1-9-15(2)10-11-26(7)16(3)12-23(31-8)27-21(13-20(14-22(26)27)32-17(4)28)24(33-18(5)29)35-25(27)34-19(6)30/h9,13,16,20,22-25H,1-2,10-12,14H2,3-8H3/t16-,20-,22+,23+,24+,25-,26-,27-/m0/s1
InChIKeyBZVDIOLNPIHYMD-FIHQBSKBSA-N
XLogP4.24
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 54.24
H-Bond Donors ≤ 50
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'}

Analyze [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
The IUPAC name of [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate (CID 73352260) is [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate.
What is the SMILES notation for [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
The canonical SMILES for [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate is C=CC(=C)CC[C@]1(C)[C@H]2C[C@@H](OC(C)=O)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32[C@H](OC)C[C@@H]1C.
What is the InChIKey of [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
The InChIKey is BZVDIOLNPIHYMD-FIHQBSKBSA-N. The full InChI is InChI=1S/C27H38O8/c1-9-15(2)10-11-26(7)16(3)12-23(31-8)27-21(13-20(14-22(26)27)32-17(4)28)24(33-18(5)29)35-25(27)34-19(6)30/h9,13,16,20,22-25H,1-2,10-12,14H2,3-8H3/t16-,20-,22+,23+,24+,25-,26-,27-/m0/s1.
What are the key properties of [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate?
[(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate has a molecular weight of 490.59 g/mol, XLogP of 4.24, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6aR,7S,8S,10R,10aR)-1,3-diacetyloxy-10-methoxy-7,8-dimethyl-7-(3-methylidenepent-4-enyl)-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] acetate is sourced from PubChem (CID 73352260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).