[(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

C27H44O6 — CID 53484199

IUPAC[(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O[C@H]2CC[C@H](C)[C@@]3(C)C[C@@H](/C(C)=C/CC=C(C)C)CC[C@H]23)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H44O6/c1-16(2)8-7-9-17(3)20-11-12-21-23(13-10-18(4)27(21,6)14-20)33-26-25(32-19(5)28)24(30)22(29)15-31-26/h8-9,18,20-26,29-30H,7,10-15H2,1-6H3/b17-9+/t18-,20-,21+,22+,23-,24+,25-,26-,27+/m0/s1
InChIKeyIDBOOCJKJVAGAO-DESIZGQRSA-N
MW464.64 g/mol
LogP4.54
Rot. Bonds6

About [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

[(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 53484199) has the molecular formula C27H44O6 and a molecular weight of 464.64 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID53484199
Molecular FormulaC27H44O6
Molecular Weight464.64 g/mol
Exact Mass464.31
IUPAC Name[(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@H](O[C@H]2CC[C@H](C)[C@@]3(C)C[C@@H](/C(C)=C/CC=C(C)C)CC[C@H]23)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H44O6/c1-16(2)8-7-9-17(3)20-11-12-21-23(13-10-18(4)27(21,6)14-20)33-26-25(32-19(5)28)24(30)22(29)15-31-26/h8-9,18,20-26,29-30H,7,10-15H2,1-6H3/b17-9+/t18-,20-,21+,22+,23-,24+,25-,26-,27+/m0/s1
InChIKeyIDBOOCJKJVAGAO-DESIZGQRSA-N
XLogP4.54
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.64
LogP ≤ 54.54
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)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 53484199) is [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is CC(=O)O[C@@H]1[C@H](O[C@H]2CC[C@H](C)[C@@]3(C)C[C@@H](/C(C)=C/CC=C(C)C)CC[C@H]23)OC[C@@H](O)[C@H]1O.
What is the InChIKey of [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is IDBOOCJKJVAGAO-DESIZGQRSA-N. The full InChI is InChI=1S/C27H44O6/c1-16(2)8-7-9-17(3)20-11-12-21-23(13-10-18(4)27(21,6)14-20)33-26-25(32-19(5)28)24(30)22(29)15-31-26/h8-9,18,20-26,29-30H,7,10-15H2,1-6H3/b17-9+/t18-,20-,21+,22+,23-,24+,25-,26-,27+/m0/s1.
What are the key properties of [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
[(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate has a molecular weight of 464.64 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-4,4a-dimethyl-6-[(2E)-6-methylhepta-2,5-dien-2-yl]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate is sourced from PubChem (CID 53484199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).