[(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate

C28H44O7 — CID 44584037

IUPAC[(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]([C@H](C)CCC[C@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@@H]34)OC[C@@H](O2)[C@H]1O
InChIInChI=1S/C28H44O7/c1-15-9-11-20-17(3)10-12-21(22(20)13-15)16(2)7-6-8-18(4)27-32-14-23-24(30)26(33-19(5)29)25(31)28(34-23)35-27/h10,13,16,18,20-28,30-31H,6-9,11-12,14H2,1-5H3/t16-,18+,20+,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1
InChIKeyRRGFNINTSUEEEO-MSERXJCRSA-N
MW492.65 g/mol
LogP4.12
Rot. Bonds7

About [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate

[(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate (PubChem CID 44584037) has the molecular formula C28H44O7 and a molecular weight of 492.65 g/mol. Its IUPAC name is [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate.

Molecular Properties

Compound Name[(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate
PubChem CID44584037
Molecular FormulaC28H44O7
Molecular Weight492.65 g/mol
Exact Mass492.31
IUPAC Name[(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]([C@H](C)CCC[C@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@@H]34)OC[C@@H](O2)[C@H]1O
InChIInChI=1S/C28H44O7/c1-15-9-11-20-17(3)10-12-21(22(20)13-15)16(2)7-6-8-18(4)27-32-14-23-24(30)26(33-19(5)29)25(31)28(34-23)35-27/h10,13,16,18,20-28,30-31H,6-9,11-12,14H2,1-5H3/t16-,18+,20+,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1
InChIKeyRRGFNINTSUEEEO-MSERXJCRSA-N
XLogP4.12
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate?
The IUPAC name of [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate (CID 44584037) is [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate.
What is the SMILES notation for [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate?
The canonical SMILES for [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate is CC(=O)O[C@@H]1[C@@H](O)[C@@H]2O[C@@H]([C@H](C)CCC[C@H](C)[C@@H]3CC=C(C)[C@H]4CCC(C)=C[C@@H]34)OC[C@@H](O2)[C@H]1O.
What is the InChIKey of [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate?
The InChIKey is RRGFNINTSUEEEO-MSERXJCRSA-N. The full InChI is InChI=1S/C28H44O7/c1-15-9-11-20-17(3)10-12-21(22(20)13-15)16(2)7-6-8-18(4)27-32-14-23-24(30)26(33-19(5)29)25(31)28(34-23)35-27/h10,13,16,18,20-28,30-31H,6-9,11-12,14H2,1-5H3/t16-,18+,20+,21-,22+,23+,24+,25+,26-,27-,28-/m0/s1.
What are the key properties of [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate?
[(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate has a molecular weight of 492.65 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3S,6R,7R,8S,9R)-3-[(2R,6S)-6-[(1S,4aS,8aR)-4,7-dimethyl-1,2,4a,5,6,8a-hexahydronaphthalen-1-yl]heptan-2-yl]-7,9-dihydroxy-2,4,10-trioxabicyclo[4.3.1]decan-8-yl] acetate is sourced from PubChem (CID 44584037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).