(4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol

C18H32O5 — CID 134937398

IUPAC(4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol
SMILESC=CC(O)[C@H](C)C[C@H](CCOCOC)[C@@H]1OCO[C@H](C=C)[C@@H]1C
InChIInChI=1S/C18H32O5/c1-6-16(19)13(3)10-15(8-9-21-11-20-5)18-14(4)17(7-2)22-12-23-18/h6-7,13-19H,1-2,8-12H2,3-5H3/t13-,14+,15+,16?,17-,18-/m1/s1
InChIKeyNNNJSJLIPBDHAY-XYMCUYTPSA-N
MW328.45 g/mol
LogP2.75
Rot. Bonds11

About (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol

(4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol (PubChem CID 134937398) has the molecular formula C18H32O5 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol.

Molecular Properties

Compound Name(4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol
PubChem CID134937398
Molecular FormulaC18H32O5
Molecular Weight328.45 g/mol
Exact Mass328.22
IUPAC Name(4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol
SMILESC=CC(O)[C@H](C)C[C@H](CCOCOC)[C@@H]1OCO[C@H](C=C)[C@@H]1C
InChIInChI=1S/C18H32O5/c1-6-16(19)13(3)10-15(8-9-21-11-20-5)18-14(4)17(7-2)22-12-23-18/h6-7,13-19H,1-2,8-12H2,3-5H3/t13-,14+,15+,16?,17-,18-/m1/s1
InChIKeyNNNJSJLIPBDHAY-XYMCUYTPSA-N
XLogP2.75
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol
CID 10517199
lithium (2S)-2-[(2S,3S,5R)-6-methoxy-6-(3-methoxypropa-1,2-dienyl)-3,5-dimethyloxan-2-yl]butan-1-ol
CID 10637236
(2R,3S,4S,6R,7S)-3,7-dimethyl-1-[(4S,5S,6R)-2,2,5-trimethyl-6-propan-2-yl-1,3-dioxan-4-yl]non-8-ene-2,4,6-triol
CID 11210991
(3R,5R,6S)-5-(methoxymethoxy)-6-methylnon-8-ene-1,3-diol
CID 23249217
(2S,3S,4S)-4-[(4S,5R,6S)-6-[(2S)-but-3-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-2-methylpentane-1,3-diol
CID 134844232
(2S,3R,4S)-2-[(2S)-3,5-dimethyl-6-propan-2-yloxyoxan-2-yl]-4-methylhex-5-en-3-ol
CID 134854734
(4S,5S,6R,8R)-5-(methoxymethoxy)-6-[2-(methoxymethoxy)ethyl]-4,8-dimethylundeca-1,10-diene-3,9-diol
CID 134878462
(2R,3S,8S,10S)-8-ethenyl-3-methyl-2-propan-2-yl-1,7-dioxaspiro[5.5]undecan-10-ol
CID 135046091
3-[(2R,8S)-3-methyl-8-[(3S)-3-methylpent-4-enyl]-1,7-dioxaspiro[5.5]undecan-2-yl]propan-1-ol
CID 89042002
7-(2-Hydroxypropan-2-yloxy)-12,14-dimethylhexadec-1-ene-3,5-diol
CID 144843588
4-[5,5-Dimethyl-2-[2-(3-methylideneoxolan-2-yl)ethyl]-1,3-dioxan-2-yl]-3-methyl-2-methylidenebutan-1-ol
CID 167099079
(2S,3R,5R,6R)-2-ethenyl-6-[(2R)-4-[(1S,2S)-2-[hydroxy(propan-2-yloxy)methyl]cyclopropyl]butan-2-yl]oxy-5-methyloxan-3-ol
CID 173903881

Frequently Asked Questions

What is the IUPAC name of (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol?
The IUPAC name of (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol (CID 134937398) is (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol.
What is the SMILES notation for (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol?
The canonical SMILES for (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol is C=CC(O)[C@H](C)C[C@H](CCOCOC)[C@@H]1OCO[C@H](C=C)[C@@H]1C.
What is the InChIKey of (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol?
The InChIKey is NNNJSJLIPBDHAY-XYMCUYTPSA-N. The full InChI is InChI=1S/C18H32O5/c1-6-16(19)13(3)10-15(8-9-21-11-20-5)18-14(4)17(7-2)22-12-23-18/h6-7,13-19H,1-2,8-12H2,3-5H3/t13-,14+,15+,16?,17-,18-/m1/s1.
What are the key properties of (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol?
(4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol has a molecular weight of 328.45 g/mol, XLogP of 2.75, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6R)-6-[(4S,5S,6R)-6-ethenyl-5-methyl-1,3-dioxan-4-yl]-8-(methoxymethoxy)-4-methyloct-1-en-3-ol is sourced from PubChem (CID 134937398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).