4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

C26H38O7 — CID 90754369

IUPAC4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C[C@H](O)[C@@H](O)CC=C[C@H](CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1)OCOC
InChIInChI=1S/C26H38O7/c1-5-24(27)25(28)13-7-11-22(32-18-31-4)16-19(2)15-20(3)17-23-12-6-9-21(33-23)10-8-14-26(29)30/h5-7,9,11,20-25,27-28H,1-2,10,12-13,15-18H2,3-4H3,(H,29,30)/t20-,21-,22+,23-,24-,25-/m0/s1
InChIKeyXSBDQVREHQEZJQ-OIQRCWJPSA-N
MW462.58 g/mol
LogP3.38
Rot. Bonds15

About 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid

4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (PubChem CID 90754369) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.

Molecular Properties

Compound Name4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
PubChem CID90754369
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
SMILESC=C[C@H](O)[C@@H](O)CC=C[C@H](CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1)OCOC
InChIInChI=1S/C26H38O7/c1-5-24(27)25(28)13-7-11-22(32-18-31-4)16-19(2)15-20(3)17-23-12-6-9-21(33-23)10-8-14-26(29)30/h5-7,9,11,20-25,27-28H,1-2,10,12-13,15-18H2,3-4H3,(H,29,30)/t20-,21-,22+,23-,24-,25-/m0/s1
InChIKeyXSBDQVREHQEZJQ-OIQRCWJPSA-N
XLogP3.38
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid with MolForge

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Related Compounds

(1R,3Z,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 9848769
(1R,3Z,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11191216
(1R,3E,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 15923085
(1R,3E,7S,9E,11R,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 44369815
4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid
CID 11249931
methyl 4-[(2R,6R)-2-[(2S,6S,7E,10S,11S,12E)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-13-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoate
CID 134870364
(1R,7S,9E,11S,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 10918058
(1R,3Z,7S,9E,11R,15S,17R)-7-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11211918
(1R,3E,7S,9E,15S,17R)-11-hydroxy-7-[(E,1S)-1-hydroxy-3-[(2S)-4-methyl-3,6-dihydro-2H-pyran-2-yl]prop-2-enyl]-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-3,9,19-trien-5-one
CID 11329487
(1R,7S,9E,11S,15S,17R)-7-[(1S)-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954551
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-3-cyclohexyl-1-hydroxyprop-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 11954596
(1R,7S,9E,11S,15S,17R)-7-[(E,1S)-1-hydroxybut-2-enyl]-11-(methoxymethoxy)-15-methyl-13-methylidene-6,21-dioxabicyclo[15.3.1]henicosa-9,19-dien-3-yn-5-one
CID 57660040

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The IUPAC name of 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid (CID 90754369) is 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid.
What is the SMILES notation for 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The canonical SMILES for 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is C=C[C@H](O)[C@@H](O)CC=C[C@H](CC(=C)C[C@H](C)C[C@@H]1CC=C[C@@H](CC#CC(=O)O)O1)OCOC.
What is the InChIKey of 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
The InChIKey is XSBDQVREHQEZJQ-OIQRCWJPSA-N. The full InChI is InChI=1S/C26H38O7/c1-5-24(27)25(28)13-7-11-22(32-18-31-4)16-19(2)15-20(3)17-23-12-6-9-21(33-23)10-8-14-26(29)30/h5-7,9,11,20-25,27-28H,1-2,10,12-13,15-18H2,3-4H3,(H,29,30)/t20-,21-,22+,23-,24-,25-/m0/s1.
What are the key properties of 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid?
4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid has a molecular weight of 462.58 g/mol, XLogP of 3.38, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R,6R)-2-[(2S,6S,10S,11S)-10,11-dihydroxy-6-(methoxymethoxy)-2-methyl-4-methylidenetrideca-7,12-dienyl]-3,6-dihydro-2H-pyran-6-yl]but-2-ynoic acid is sourced from PubChem (CID 90754369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).