[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate

C33H54O7Si — CID 57393271

IUPAC[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C1CC[C@@H]2[C@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C33H54O7Si/c1-20(2)41(21(3)4,22(5)6)38-19-33(11)29-15-12-23(7)27(32(29,10)17-16-30(33)40-25(9)35)14-13-26-28(39-24(8)34)18-37-31(26)36/h13,20-22,27-30H,7,12,14-19H2,1-6,8-11H3/b26-13+/t27-,28-,29+,30-,32+,33+/m1/s1
InChIKeyUTZJOXWHDDRMBE-PEUUUNBQSA-N
MW590.87 g/mol
LogP7.30
Rot. Bonds10

About [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate

[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate (PubChem CID 57393271) has the molecular formula C33H54O7Si and a molecular weight of 590.87 g/mol. Its IUPAC name is [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
PubChem CID57393271
Molecular FormulaC33H54O7Si
Molecular Weight590.87 g/mol
Exact Mass590.36
IUPAC Name[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate
SMILESC=C1CC[C@@H]2[C@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O
InChIInChI=1S/C33H54O7Si/c1-20(2)41(21(3)4,22(5)6)38-19-33(11)29-15-12-23(7)27(32(29,10)17-16-30(33)40-25(9)35)14-13-26-28(39-24(8)34)18-37-31(26)36/h13,20-22,27-30H,7,12,14-19H2,1-6,8-11H3/b26-13+/t27-,28-,29+,30-,32+,33+/m1/s1
InChIKeyUTZJOXWHDDRMBE-PEUUUNBQSA-N
XLogP7.30
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.87
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate?
The IUPAC name of [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate (CID 57393271) is [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate.
What is the SMILES notation for [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate?
The canonical SMILES for [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate is C=C1CC[C@@H]2[C@](C)(CO[Si](C(C)C)(C(C)C)C(C)C)[C@H](OC(C)=O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(C)=O.
What is the InChIKey of [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate?
The InChIKey is UTZJOXWHDDRMBE-PEUUUNBQSA-N. The full InChI is InChI=1S/C33H54O7Si/c1-20(2)41(21(3)4,22(5)6)38-19-33(11)29-15-12-23(7)27(32(29,10)17-16-30(33)40-25(9)35)14-13-26-28(39-24(8)34)18-37-31(26)36/h13,20-22,27-30H,7,12,14-19H2,1-6,8-11H3/b26-13+/t27-,28-,29+,30-,32+,33+/m1/s1.
What are the key properties of [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate?
[(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate has a molecular weight of 590.87 g/mol, XLogP of 7.30, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5R,8aS)-5-[(2E)-2-[(4S)-4-acetyloxy-2-oxooxolan-3-ylidene]ethyl]-1,4a-dimethyl-6-methylidene-1-[tri(propan-2-yl)silyloxymethyl]-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-yl] acetate is sourced from PubChem (CID 57393271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).