[(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

C28H46O7 — CID 16737221

IUPAC[(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[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](O)[C@@H](O)[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)35-27-26(32)25(31)24(30)23(34-27)15-33-19(5)29/h8,14,18,20-27,30-32H,7,9-13,15H2,1-6H3/t18-,20+,21+,22+,23-,24+,25+,26-,27+,28+/m1/s1
InChIKeyNUFWENCOYDWSEV-FTWLUMHOSA-N
MW494.67 g/mol
LogP3.90
Rot. Bonds8

About [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (PubChem CID 16737221) has the molecular formula C28H46O7 and a molecular weight of 494.67 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
PubChem CID16737221
Molecular FormulaC28H46O7
Molecular Weight494.67 g/mol
Exact Mass494.32
IUPAC Name[(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[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](O)[C@@H](O)[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)35-27-26(32)25(31)24(30)23(34-27)15-33-19(5)29/h8,14,18,20-27,30-32H,7,9-13,15H2,1-6H3/t18-,20+,21+,22+,23-,24+,25+,26-,27+,28+/m1/s1
InChIKeyNUFWENCOYDWSEV-FTWLUMHOSA-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 [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate with MolForge

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Related Compounds

(1S,4R,4aR,8aR)-4-methoxy-4,7-dimethyl-1-[(2R)-6-methylhept-5-en-2-yl]-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 23426652
1,6-dimethyl-4-(6-methylhept-5-en-2-yl)-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 14707361
[(2R,3S,4S,5R)-6-ethoxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 15742207
[(3R,5S)-6-acetyloxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121290489
[(3R,5S,6S)-6-[(3S,5S)-2-(acetyloxymethyl)-4,5-dihydroxy-6-methyloxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 121421593
[(3S,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 70987499
[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methyl acetate
CID 54180904
(5R,10S,13R,14R,17R)-4,4,10,14-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-1,2,3,5,6,7,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
CID 131849738
[3,7-dihydroxy-13-methyl-17-(6-methylhept-5-en-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
CID 163056301
[(2R,3S,4S,5R,6S)-6-[[(1S,3aR,5aS,8R,8aR,9aR)-1,8-dimethyl-5-methylidene-2-oxo-3a,4,5a,6,7,8a,9,9a-octahydro-1H-azuleno[6,7-b]furan-8-yl]oxy]-5-acetyloxy-3,4-dihydroxyoxan-2-yl]methyl acetate
CID 163186789
[(1R,4R,5S,8S)-1,7-dimethyl-4-propan-2-yl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-8-bicyclo[3.2.1]oct-6-enyl]methyl acetate
CID 156580766
[(3S,6S)-6-[(2R,5S)-6-(acetyloxymethyl)-4,5-dihydroxy-2-propan-2-yloxyoxan-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl acetate
CID 174148563

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate (CID 16737221) is [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[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](O)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
The InChIKey is NUFWENCOYDWSEV-FTWLUMHOSA-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)35-27-26(32)25(31)24(30)23(34-27)15-33-19(5)29/h8,14,18,20-27,30-32H,7,9-13,15H2,1-6H3/t18-,20+,21+,22+,23-,24+,25+,26-,27+,28+/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate?
[(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl 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 [(2R,3R,4S,5R,6S)-6-[[(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]-3,4,5-trihydroxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 16737221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).