[(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate

C29H42O7 — CID 162937966

IUPAC[(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32CC[C@@H]1C
InChIInChI=1S/C29H42O7/c1-9-17(3)11-13-28(8)19(5)12-14-29-23(26(33-20(6)30)36-27(29)34-21(7)31)15-22(16-24(28)29)35-25(32)18(4)10-2/h9,11,15,18-19,22,24,26-27H,1,10,12-14,16H2,2-8H3/b17-11+/t18-,19-,22-,24+,26+,27-,28-,29-/m0/s1
InChIKeySPOXAGODQDGSAM-BMJVGTAESA-N
MW502.65 g/mol
LogP5.64
Rot. Bonds8

About [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate

[(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate (PubChem CID 162937966) has the molecular formula C29H42O7 and a molecular weight of 502.65 g/mol. Its IUPAC name is [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate
PubChem CID162937966
Molecular FormulaC29H42O7
Molecular Weight502.65 g/mol
Exact Mass502.29
IUPAC Name[(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate
SMILESC=C/C(C)=C/C[C@]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32CC[C@@H]1C
InChIInChI=1S/C29H42O7/c1-9-17(3)11-13-28(8)19(5)12-14-29-23(26(33-20(6)30)36-27(29)34-21(7)31)15-22(16-24(28)29)35-25(32)18(4)10-2/h9,11,15,18-19,22,24,26-27H,1,10,12-14,16H2,2-8H3/b17-11+/t18-,19-,22-,24+,26+,27-,28-,29-/m0/s1
InChIKeySPOXAGODQDGSAM-BMJVGTAESA-N
XLogP5.64
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.65
LogP ≤ 55.64
H-Bond Donors ≤ 50
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': 'polyene', 'substructure': 'N/A'}

Analyze [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate (CID 162937966) is [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate is C=C/C(C)=C/C[C@]1(C)[C@H]2C[C@@H](OC(=O)[C@@H](C)CC)C=C3[C@H](OC(C)=O)O[C@H](OC(C)=O)[C@@]32CC[C@@H]1C.
What is the InChIKey of [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate?
The InChIKey is SPOXAGODQDGSAM-BMJVGTAESA-N. The full InChI is InChI=1S/C29H42O7/c1-9-17(3)11-13-28(8)19(5)12-14-29-23(26(33-20(6)30)36-27(29)34-21(7)31)15-22(16-24(28)29)35-25(32)18(4)10-2/h9,11,15,18-19,22,24,26-27H,1,10,12-14,16H2,2-8H3/b17-11+/t18-,19-,22-,24+,26+,27-,28-,29-/m0/s1.
What are the key properties of [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate?
[(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate has a molecular weight of 502.65 g/mol, XLogP of 5.64, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S,5R,6aR,7S,8S,10aR)-1,3-diacetyloxy-7,8-dimethyl-7-[(2E)-3-methylpenta-2,4-dienyl]-1,3,5,6,6a,8,9,10-octahydrobenzo[d][2]benzofuran-5-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 162937966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).