[(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

C28H46O7 — CID 16737815

IUPAC[(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@]2(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@@H]32)[C@@H]1O
InChIInChI=1S/C28H46O7/c1-16(2)8-7-9-18(4)20-12-13-28(6,22-11-10-17(3)14-21(20)22)35-27-25(32)26(33-19(5)30)24(31)23(15-29)34-27/h8,14,18,20-27,29,31-32H,7,9-13,15H2,1-6H3/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28+/m1/s1
InChIKeyXTAQJIXEGQHTGP-LOCPLYNGSA-N
MW494.67 g/mol
LogP3.90
Rot. Bonds8

About [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate

[(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (PubChem CID 16737815) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
PubChem CID16737815
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name[(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate
SMILESCC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@]2(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@@H]32)[C@@H]1O
InChIInChI=1S/C28H46O7/c1-16(2)8-7-9-18(4)20-12-13-28(6,22-11-10-17(3)14-21(20)22)35-27-25(32)26(33-19(5)30)24(31)23(15-29)34-27/h8,14,18,20-27,29,31-32H,7,9-13,15H2,1-6H3/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28+/m1/s1
InChIKeyXTAQJIXEGQHTGP-LOCPLYNGSA-N
XLogP3.90
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.67
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The IUPAC name of [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate (CID 16737815) is [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate.
What is the SMILES notation for [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The canonical SMILES for [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is CC(=O)O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@@]2(C)CC[C@@H]([C@H](C)CCC=C(C)C)[C@@H]3C=C(C)CC[C@@H]32)[C@@H]1O.
What is the InChIKey of [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
The InChIKey is XTAQJIXEGQHTGP-LOCPLYNGSA-N. The full InChI is InChI=1S/C28H46O7/c1-16(2)8-7-9-18(4)20-12-13-28(6,22-11-10-17(3)14-21(20)22)35-27-25(32)26(33-19(5)30)24(31)23(15-29)34-27/h8,14,18,20-27,29,31-32H,7,9-13,15H2,1-6H3/t18-,20+,21+,22+,23-,24+,25-,26+,27+,28+/m1/s1.
What are the key properties of [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate?
[(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate has a molecular weight of 494.67 g/mol, XLogP of 3.90, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5S,6R)-2-[[(1S,4S,4aR,8aS)-1,6-dimethyl-4-[(2R)-6-methylhept-5-en-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-yl]oxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl] acetate is sourced from PubChem (CID 16737815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).