(3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol

C30H54O7 — CID 10649798

IUPAC(3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
SMILESCC(C)=CCC[C@@]1(C)O[C@@](C)([C@H]2CC[C@H]([C@]3(C)CC[C@H](C(C)(O)CC[C@@H](O)C(C)(C)O)O3)O2)CC[C@@H]1O
InChIInChI=1S/C30H54O7/c1-20(2)10-9-16-28(6)22(32)14-18-30(8,37-28)25-12-11-24(35-25)29(7)19-15-23(36-29)27(5,34)17-13-21(31)26(3,4)33/h10,21-25,31-34H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,27?,28-,29+,30-/m1/s1
InChIKeyHYTFZPOVUKTRMC-HRCQCJNNSA-N
MW526.76 g/mol
LogP4.57
Rot. Bonds10

About (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol

(3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol (PubChem CID 10649798) has the molecular formula C30H54O7 and a molecular weight of 526.76 g/mol. Its IUPAC name is (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol.

Molecular Properties

Compound Name(3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
PubChem CID10649798
Molecular FormulaC30H54O7
Molecular Weight526.76 g/mol
Exact Mass526.39
IUPAC Name(3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
SMILESCC(C)=CCC[C@@]1(C)O[C@@](C)([C@H]2CC[C@H]([C@]3(C)CC[C@H](C(C)(O)CC[C@@H](O)C(C)(C)O)O3)O2)CC[C@@H]1O
InChIInChI=1S/C30H54O7/c1-20(2)10-9-16-28(6)22(32)14-18-30(8,37-28)25-12-11-24(35-25)29(7)19-15-23(36-29)27(5,34)17-13-21(31)26(3,4)33/h10,21-25,31-34H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,27?,28-,29+,30-/m1/s1
InChIKeyHYTFZPOVUKTRMC-HRCQCJNNSA-N
XLogP4.57
TPSA108.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.76
LogP ≤ 54.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 163001933
(2S)-2-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 42599666
6-[5-[5-(7-bromo-2,4a,6,6,9a-pentamethyl-4,7,8,9-tetrahydro-3H-pyrano[3,2-b]oxepin-2-yl)oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 163113866
(2S)-2-[(2R,5R)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-methyloxolan-2-yl]-6-methylhept-5-en-2-ol
CID 10881524
[(3S,6R)-6-[(2S,5R)-5-[(2R,4aS,6R,8aR)-2-[(2S,5R)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-5-methyloxolan-2-yl]-2,6-dihydroxy-2-methylheptan-3-yl] acetate
CID 101430053
(1R,4S)-4-[(2S,4aR,6R,8aS)-2-[(2R,5S)-5-bromo-2,6,6-trimethyloxan-2-yl]-4a-methyl-3,4,6,7,8,8a-hexahydro-2H-pyrano[3,2-b]pyran-6-yl]-1-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]pentane-1,4-diol
CID 162921461
(3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
CID 42600161
[(1S,4R)-4-acetyloxy-1-[(2R,5R)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]-4-[(2S,5S)-5-[(2S)-2-hydroxy-6-methylhept-5-en-2-yl]-2-methyloxolan-2-yl]butyl] acetate
CID 163039864
(E,3S)-9-[(2S,3S)-3-[2-[(2S,3S)-3-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methyloxiran-2-yl]ethyl]-2-methyloxiran-2-yl]-2,6-dimethylnon-6-ene-2,3-diol
CID 101054072
(E)-8-(3,3-dimethyloxiran-2-yl)-2-[5-[(2S)-5-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-6-methyloct-5-en-2-ol
CID 122203829
(E,6R)-6-[(2S,5R)-5-[(2S,5S)-5-[(2R,5S)-5-[(E,2R)-6-hydroperoxy-2-hydroxy-6-methylhept-4-en-2-yl]-2-methyloxolan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylhept-3-ene-2,6-diol
CID 163014207
2-[[2-hydroxy-3a,6,6,9a-tetramethyl-3-[2-methyl-5-(2,5,6-trihydroxy-6-methylheptan-2-yl)oxolan-2-yl]-1,2,3,4,5,5a,7,8,9,9b-decahydrocyclopenta[a]naphthalen-7-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 162880860

Frequently Asked Questions

What is the IUPAC name of (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?
The IUPAC name of (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol (CID 10649798) is (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol.
What is the SMILES notation for (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?
The canonical SMILES for (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol is CC(C)=CCC[C@@]1(C)O[C@@](C)([C@H]2CC[C@H]([C@]3(C)CC[C@H](C(C)(O)CC[C@@H](O)C(C)(C)O)O3)O2)CC[C@@H]1O.
What is the InChIKey of (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?
The InChIKey is HYTFZPOVUKTRMC-HRCQCJNNSA-N. The full InChI is InChI=1S/C30H54O7/c1-20(2)10-9-16-28(6)22(32)14-18-30(8,37-28)25-12-11-24(35-25)29(7)19-15-23(36-29)27(5,34)17-13-21(31)26(3,4)33/h10,21-25,31-34H,9,11-19H2,1-8H3/t21-,22+,23-,24-,25-,27?,28-,29+,30-/m1/s1.
What are the key properties of (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?
(3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol has a molecular weight of 526.76 g/mol, XLogP of 4.57, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-[(2R,5S)-5-[(2R,5R)-5-[(2R,5S,6R)-5-hydroxy-2,6-dimethyl-6-(4-methylpent-3-enyl)oxan-2-yl]oxolan-2-yl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol is sourced from PubChem (CID 10649798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).