1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate

C23H34O7 — CID 67883512

IUPAC1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate
SMILESCCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](COC(=O)CC(O)CC(=O)OC)[C@H]21
InChIInChI=1S/C23H34O7/c1-5-14(2)23(27)30-19-8-6-7-16-10-9-15(3)18(22(16)19)13-29-21(26)12-17(24)11-20(25)28-4/h7,9-10,14-15,17-19,22,24H,5-6,8,11-13H2,1-4H3/t14?,15-,17?,18-,19-,22-/m0/s1
InChIKeyQHYRJJADFPTMHS-BHQPNHOASA-N
MW422.52 g/mol
LogP2.96
Rot. Bonds9

About 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate

1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate (PubChem CID 67883512) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate.

Molecular Properties

Compound Name1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate
PubChem CID67883512
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate
SMILESCCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](COC(=O)CC(O)CC(=O)OC)[C@H]21
InChIInChI=1S/C23H34O7/c1-5-14(2)23(27)30-19-8-6-7-16-10-9-15(3)18(22(16)19)13-29-21(26)12-17(24)11-20(25)28-4/h7,9-10,14-15,17-19,22,24H,5-6,8,11-13H2,1-4H3/t14?,15-,17?,18-,19-,22-/m0/s1
InChIKeyQHYRJJADFPTMHS-BHQPNHOASA-N
XLogP2.96
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate?
The IUPAC name of 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate (CID 67883512) is 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate.
What is the SMILES notation for 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate?
The canonical SMILES for 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate is CCC(C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](COC(=O)CC(O)CC(=O)OC)[C@H]21.
What is the InChIKey of 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate?
The InChIKey is QHYRJJADFPTMHS-BHQPNHOASA-N. The full InChI is InChI=1S/C23H34O7/c1-5-14(2)23(27)30-19-8-6-7-16-10-9-15(3)18(22(16)19)13-29-21(26)12-17(24)11-20(25)28-4/h7,9-10,14-15,17-19,22,24H,5-6,8,11-13H2,1-4H3/t14?,15-,17?,18-,19-,22-/m0/s1.
What are the key properties of 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate?
1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate has a molecular weight of 422.52 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[(1S,2S,8S,8aR)-2-methyl-8-(2-methylbutanoyloxy)-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]methyl] 5-O-methyl 3-hydroxypentanedioate is sourced from PubChem (CID 67883512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).