[1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate

C28H42O8 — CID 162868460

IUPAC[1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate
SMILESC=C1C2CC(=O)C(C(C)OC(C)=O)C2C(C(C)C)C(OC(=O)C(C)CC)C1OC(=O)C=C(C)C(C)O
InChIInChI=1S/C28H42O8/c1-10-14(4)28(33)36-27-23(13(2)3)25-20(12-21(31)24(25)18(8)34-19(9)30)16(6)26(27)35-22(32)11-15(5)17(7)29/h11,13-14,17-18,20,23-27,29H,6,10,12H2,1-5,7-9H3
InChIKeyDZRLYFVZPPHCBT-UHFFFAOYSA-N
MW506.64 g/mol
LogP3.80
Rot. Bonds9

About [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate

[1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate (PubChem CID 162868460) has the molecular formula C28H42O8 and a molecular weight of 506.64 g/mol. Its IUPAC name is [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate.

Molecular Properties

Compound Name[1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate
PubChem CID162868460
Molecular FormulaC28H42O8
Molecular Weight506.64 g/mol
Exact Mass506.29
IUPAC Name[1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate
SMILESC=C1C2CC(=O)C(C(C)OC(C)=O)C2C(C(C)C)C(OC(=O)C(C)CC)C1OC(=O)C=C(C)C(C)O
InChIInChI=1S/C28H42O8/c1-10-14(4)28(33)36-27-23(13(2)3)25-20(12-21(31)24(25)18(8)34-19(9)30)16(6)26(27)35-22(32)11-15(5)17(7)29/h11,13-14,17-18,20,23-27,29H,6,10,12H2,1-5,7-9H3
InChIKeyDZRLYFVZPPHCBT-UHFFFAOYSA-N
XLogP3.80
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 53.80
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'}

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Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate?
The IUPAC name of [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate (CID 162868460) is [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate.
What is the SMILES notation for [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate?
The canonical SMILES for [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate is C=C1C2CC(=O)C(C(C)OC(C)=O)C2C(C(C)C)C(OC(=O)C(C)CC)C1OC(=O)C=C(C)C(C)O.
What is the InChIKey of [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate?
The InChIKey is DZRLYFVZPPHCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O8/c1-10-14(4)28(33)36-27-23(13(2)3)25-20(12-21(31)24(25)18(8)34-19(9)30)16(6)26(27)35-22(32)11-15(5)17(7)29/h11,13-14,17-18,20,23-27,29H,6,10,12H2,1-5,7-9H3.
What are the key properties of [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate?
[1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate has a molecular weight of 506.64 g/mol, XLogP of 3.80, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyloxyethyl)-6-(2-methylbutanoyloxy)-4-methylidene-2-oxo-7-propan-2-yl-3,3a,5,6,7,7a-hexahydro-1H-inden-5-yl] 4-hydroxy-3-methylpent-2-enoate is sourced from PubChem (CID 162868460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).