(3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol

C16H30O5 — CID 42600161

IUPAC(3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
SMILESC=C[C@@H](O)[C@]1(C)CC[C@H]([C@@](C)(O)CC[C@@H](O)C(C)(C)O)O1
InChIInChI=1S/C16H30O5/c1-6-11(17)16(5)10-8-13(21-16)15(4,20)9-7-12(18)14(2,3)19/h6,11-13,17-20H,1,7-10H2,2-5H3/t11-,12-,13-,15+,16+/m1/s1
InChIKeyMNQAQMGHTRNPFS-UVQHHTHUSA-N
MW302.41 g/mol
LogP1.13
Rot. Bonds7

About (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol

(3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol (PubChem CID 42600161) has the molecular formula C16H30O5 and a molecular weight of 302.41 g/mol. Its IUPAC name is (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol.

Molecular Properties

Compound Name(3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
PubChem CID42600161
Molecular FormulaC16H30O5
Molecular Weight302.41 g/mol
Exact Mass302.21
IUPAC Name(3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol
SMILESC=C[C@@H](O)[C@]1(C)CC[C@H]([C@@](C)(O)CC[C@@H](O)C(C)(C)O)O1
InChIInChI=1S/C16H30O5/c1-6-11(17)16(5)10-8-13(21-16)15(4,20)9-7-12(18)14(2,3)19/h6,11-13,17-20H,1,7-10H2,2-5H3/t11-,12-,13-,15+,16+/m1/s1
InChIKeyMNQAQMGHTRNPFS-UVQHHTHUSA-N
XLogP1.13
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 51.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
[(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
(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
(1R,4E,8E,12R,13S)-1-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-4,8,16-triene-1,12,13-triol
CID 15813635
(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
5-bromo-2-[5-[3-[1-(5-bromo-6-chloro-2-hydroxy-6-methylheptan-2-yl)-4-methyl-2,7-dioxabicyclo[2.2.1]heptan-3-yl]-1-hydroxypropyl]-5-methyloxolan-2-yl]-6-chloro-6-methylheptan-2-ol
CID 163116038
[(E,6R)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enyl] acetate
CID 72695955
[(1S,4S,5S)-4,5-dihydroxy-1-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,9,13,17-tetramethyloctadeca-8,12,16-trienyl] acetate
CID 162857234
6-(4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)-2-methylheptane-2,3-diol
CID 3028513
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
ethyl (E,6S)-6-hydroxy-6-[(2R,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 16720975
ethyl (E,6S)-6-hydroxy-6-[(2S,5R)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-3-methylhex-2-enoate
CID 102319360

Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?
The IUPAC name of (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol (CID 42600161) is (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol.
What is the SMILES notation for (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?
The canonical SMILES for (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol is C=C[C@@H](O)[C@]1(C)CC[C@H]([C@@](C)(O)CC[C@@H](O)C(C)(C)O)O1.
What is the InChIKey of (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?
The InChIKey is MNQAQMGHTRNPFS-UVQHHTHUSA-N. The full InChI is InChI=1S/C16H30O5/c1-6-11(17)16(5)10-8-13(21-16)15(4,20)9-7-12(18)14(2,3)19/h6,11-13,17-20H,1,7-10H2,2-5H3/t11-,12-,13-,15+,16+/m1/s1.
What are the key properties of (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol?
(3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol has a molecular weight of 302.41 g/mol, XLogP of 1.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-[(2R,5S)-5-[(1R)-1-hydroxyprop-2-enyl]-5-methyloxolan-2-yl]-2-methylheptane-2,3,6-triol is sourced from PubChem (CID 42600161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).