[(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

C28H40O8 — CID 134143564

IUPAC[(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)[C@H](OC(C)=O)C2=C[C@@H](OC(C)=O)[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21
InChIInChI=1S/C28H40O8/c1-7-15(2)28(32)36-24-13-16(3)27(34-19(6)30)22-14-23(33-18(5)29)17(4)21(26(22)24)12-11-20-9-8-10-25(31)35-20/h8,10,14-17,20-21,23-24,26-27H,7,9,11-13H2,1-6H3/t15-,16+,17+,20-,21-,23+,24-,26+,27-/m0/s1
InChIKeyFXCFZWCWJOKPQP-WEICTTHSSA-N
MW504.62 g/mol
LogP4.31
Rot. Bonds8

About [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate

[(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (PubChem CID 134143564) has the molecular formula C28H40O8 and a molecular weight of 504.62 g/mol. Its IUPAC name is [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.

Molecular Properties

Compound Name[(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
PubChem CID134143564
Molecular FormulaC28H40O8
Molecular Weight504.62 g/mol
Exact Mass504.27
IUPAC Name[(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate
SMILESCC[C@H](C)C(=O)O[C@H]1C[C@@H](C)[C@H](OC(C)=O)C2=C[C@@H](OC(C)=O)[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21
InChIInChI=1S/C28H40O8/c1-7-15(2)28(32)36-24-13-16(3)27(34-19(6)30)22-14-23(33-18(5)29)17(4)21(26(22)24)12-11-20-9-8-10-25(31)35-20/h8,10,14-17,20-21,23-24,26-27H,7,9,11-13H2,1-6H3/t15-,16+,17+,20-,21-,23+,24-,26+,27-/m0/s1
InChIKeyFXCFZWCWJOKPQP-WEICTTHSSA-N
XLogP4.31
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 54.31
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'}

Analyze [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The IUPAC name of [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate (CID 134143564) is [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate.
What is the SMILES notation for [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The canonical SMILES for [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)[C@H](OC(C)=O)C2=C[C@@H](OC(C)=O)[C@H](C)[C@H](CC[C@@H]3CC=CC(=O)O3)[C@H]21.
What is the InChIKey of [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
The InChIKey is FXCFZWCWJOKPQP-WEICTTHSSA-N. The full InChI is InChI=1S/C28H40O8/c1-7-15(2)28(32)36-24-13-16(3)27(34-19(6)30)22-14-23(33-18(5)29)17(4)21(26(22)24)12-11-20-9-8-10-25(31)35-20/h8,10,14-17,20-21,23-24,26-27H,7,9,11-13H2,1-6H3/t15-,16+,17+,20-,21-,23+,24-,26+,27-/m0/s1.
What are the key properties of [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate?
[(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate has a molecular weight of 504.62 g/mol, XLogP of 4.31, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4S,6S,7R,8S,8aR)-4,6-diacetyloxy-3,7-dimethyl-8-[2-[(2R)-6-oxo-2,3-dihydropyran-2-yl]ethyl]-1,2,3,4,6,7,8,8a-octahydronaphthalen-1-yl] (2S)-2-methylbutanoate is sourced from PubChem (CID 134143564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).