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

C27H44O7 — CID 70688906

IUPAC[(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-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/C=C/C(C)(C)O)CC[C@H]23)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H44O7/c1-16(8-7-13-26(4,5)31)19-10-11-20-22(12-9-17(2)27(20,6)14-19)34-25-24(33-18(3)28)23(30)21(29)15-32-25/h7-8,13,17,19-25,29-31H,9-12,14-15H2,1-6H3/b13-7+,16-8+/t17-,19-,20+,21+,22-,23+,24-,25+,27+/m0/s1
InChIKeyMRYOFKDORPTZIE-BIEVFPKMSA-N
MW480.64 g/mol
LogP3.51
Rot. Bonds6

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

[(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (PubChem CID 70688906) has the molecular formula C27H44O7 and a molecular weight of 480.64 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
PubChem CID70688906
Molecular FormulaC27H44O7
Molecular Weight480.64 g/mol
Exact Mass480.31
IUPAC Name[(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-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/C=C/C(C)(C)O)CC[C@H]23)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C27H44O7/c1-16(8-7-13-26(4,5)31)19-10-11-20-22(12-9-17(2)27(20,6)14-19)34-25-24(33-18(3)28)23(30)21(29)15-32-25/h7-8,13,17,19-25,29-31H,9-12,14-15H2,1-6H3/b13-7+,16-8+/t17-,19-,20+,21+,22-,23+,24-,25+,27+/m0/s1
InChIKeyMRYOFKDORPTZIE-BIEVFPKMSA-N
XLogP3.51
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.64
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-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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Related Compounds

[2-[[8-formyl-4-(3-hydroxy-3-methylpent-4-enyl)-3,4a,8-trimethyl-1,4,5,6,7,8a-hexahydronaphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 162846822
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
(2R,3S,4R,5R)-2-[(3E,5E)-6-[(3R,4R)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]-2-methylhepta-3,5-dien-2-yl]oxyoxane-3,4,5-triol
CID 102289482
[2-[[17-(2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl)-2-hydroxy-4,4,9,13,14-pentamethyl-3-oxo-7,8,10,11,12,15,16,17-octahydrocyclopenta[a]phenanthren-16-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 163005960
[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(3S,5R,6S,8R,9R,10S,13R,14S,16S,17R)-16-hydroxy-17-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,9,10,13,14-hexamethyl-6-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,5,6,7,8,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]oxan-3-yl] acetate
CID 162959238
(4,5-dihydroxy-2-methyloxan-3-yl) acetate
CID 134971555
[(2S,3S,4R,5R)-3,4,5-trihydroxyoxan-2-yl] acetate
CID 149251667
[(2S,3R,4S,5R)-4,5-dihydroxy-2-[[(1S,3R,6S,8R,9S,11S,12S,14S,15R,16R)-14-hydroxy-15-[(2S,4R)-4-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-9-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
CID 162973437
[4,5-dihydroxy-2-[[(1R,3R,12S,16R)-14-hydroxy-15-[(2R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-12,16-dimethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]oxan-3-yl] acetate
CID 146159902
(4,5-dihydroxy-3-methoxyoxan-2-yl) acetate
CID 146954175
[(2R,3S,4S,5R)-3-acetyloxy-5-[(2S,3S,4S,5R)-3-acetyloxy-4,5-dihydroxyoxan-2-yl]oxy-2-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienoxy]oxan-4-yl] acetate
CID 23427336
[(2S,3R,4S,5R)-2-[[(1S,3R,6S,8S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethyl-6-pentacyclo[9.7.0.01,3.03,8.012,16]octadecanyl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
CID 124507152

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The IUPAC name of [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate (CID 70688906) is [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-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 [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The canonical SMILES for [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-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/C=C/C(C)(C)O)CC[C@H]23)OC[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
The InChIKey is MRYOFKDORPTZIE-BIEVFPKMSA-N. The full InChI is InChI=1S/C27H44O7/c1-16(8-7-13-26(4,5)31)19-10-11-20-22(12-9-17(2)27(20,6)14-19)34-25-24(33-18(3)28)23(30)21(29)15-32-25/h7-8,13,17,19-25,29-31H,9-12,14-15H2,1-6H3/b13-7+,16-8+/t17-,19-,20+,21+,22-,23+,24-,25+,27+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate?
[(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-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 480.64 g/mol, XLogP of 3.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-2-[[(1S,4S,4aR,6S,8aS)-6-[(2E,4E)-6-hydroxy-6-methylhepta-2,4-dien-2-yl]-4,4a-dimethyl-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 70688906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).