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

C28H46O8 — CID 11049491

IUPAC[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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)(CCC1=C(C)[C@H](OO)C[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/C28H46O8/c1-9-27(7,35-25-23(31)22(30)24(17(3)33-25)34-18(4)29)14-11-19-16(2)20(36-32)15-21-26(5,6)12-10-13-28(19,21)8/h9,17,20-25,30-32H,1,10-15H2,2-8H3/t17-,20+,21-,22+,23+,24+,25-,27-,28+/m0/s1
InChIKeyCYFQGASFWKNUEE-PEJODWCSSA-N
MW510.67 g/mol
LogP4.54
Rot. Bonds8

About [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (PubChem CID 11049491) has the molecular formula C28H46O8 and a molecular weight of 510.67 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
PubChem CID11049491
Molecular FormulaC28H46O8
Molecular Weight510.67 g/mol
Exact Mass510.32
IUPAC Name[(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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)(CCC1=C(C)[C@H](OO)C[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/C28H46O8/c1-9-27(7,35-25-23(31)22(30)24(17(3)33-25)34-18(4)29)14-11-19-16(2)20(36-32)15-21-26(5,6)12-10-13-28(19,21)8/h9,17,20-25,30-32H,1,10-15H2,2-8H3/t17-,20+,21-,22+,23+,24+,25-,27-,28+/m0/s1
InChIKeyCYFQGASFWKNUEE-PEJODWCSSA-N
XLogP4.54
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.67
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate (CID 11049491) is [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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)(CCC1=C(C)[C@H](OO)C[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-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl]-3-methylpent-1-en-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate?
The InChIKey is CYFQGASFWKNUEE-PEJODWCSSA-N. The full InChI is InChI=1S/C28H46O8/c1-9-27(7,35-25-23(31)22(30)24(17(3)33-25)34-18(4)29)14-11-19-16(2)20(36-32)15-21-26(5,6)12-10-13-28(19,21)8/h9,17,20-25,30-32H,1,10-15H2,2-8H3/t17-,20+,21-,22+,23+,24+,25-,27-,28+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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 510.67 g/mol, XLogP of 4.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6S)-6-[(3R)-5-[(3R,4aS,8aS)-3-hydroperoxy-2,5,5,8a-tetramethyl-3,4,4a,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 11049491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).