[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

C28H46O6 — CID 44584267

IUPAC[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESC=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22+,23+,24+,25-,27-,28+/m0/s1
InChIKeyMOOCYTZVPSLJPZ-QQYBNUSVSA-N
MW478.67 g/mol
LogP4.93
Rot. Bonds7

About [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 44584267) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID44584267
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
SMILESC=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O
InChIInChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22+,23+,24+,25-,27-,28+/m0/s1
InChIKeyMOOCYTZVPSLJPZ-QQYBNUSVSA-N
XLogP4.93
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 44584267) is [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@@H](C)[C@@H](OC(C)=O)[C@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is MOOCYTZVPSLJPZ-QQYBNUSVSA-N. The full InChI is InChI=1S/C28H46O6/c1-9-27(7,34-25-23(31)22(30)24(18(3)32-25)33-19(4)29)16-13-20-17(2)11-12-21-26(5,6)14-10-15-28(20,21)8/h9,11,18,20-25,30-31H,1,10,12-16H2,2-8H3/t18-,20-,21-,22+,23+,24+,25-,27-,28+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate has a molecular weight of 478.67 g/mol, XLogP of 4.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(1S,4aS,8aS)-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate is sourced from PubChem (CID 44584267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).