(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid

C26H46O7 — CID 101244646

IUPAC(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESC=C(C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]1C)[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)[C@@H](C)O)[C@H]1C
InChIInChI=1S/C26H46O7/c1-13(20-16(4)22(15(3)19(7)27)32-25(8,9)30-20)12-14(2)21-17(5)23(18(6)24(28)29)33-26(10,11)31-21/h14-23,27H,1,12H2,2-11H3,(H,28,29)/t14-,15-,16-,17+,18+,19+,20-,21-,22-,23-/m0/s1
InChIKeyMFANOUODUXSHEI-QUJASINTSA-N
MW470.65 g/mol
LogP4.62
Rot. Bonds8

About (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid

(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid (PubChem CID 101244646) has the molecular formula C26H46O7 and a molecular weight of 470.65 g/mol. Its IUPAC name is (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
PubChem CID101244646
Molecular FormulaC26H46O7
Molecular Weight470.65 g/mol
Exact Mass470.32
IUPAC Name(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid
SMILESC=C(C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]1C)[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)[C@@H](C)O)[C@H]1C
InChIInChI=1S/C26H46O7/c1-13(20-16(4)22(15(3)19(7)27)32-25(8,9)30-20)12-14(2)21-17(5)23(18(6)24(28)29)33-26(10,11)31-21/h14-23,27H,1,12H2,2-11H3,(H,28,29)/t14-,15-,16-,17+,18+,19+,20-,21-,22-,23-/m0/s1
InChIKeyMFANOUODUXSHEI-QUJASINTSA-N
XLogP4.62
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid with MolForge

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Related Compounds

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CID 139597700
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CID 10435292
(1R,5R,7Z,9R,12S,13Z,15S,17S)-1,9,17-trihydroxy-8,10,10,12,14-pentamethyl-5-pentyl-4,19-dioxabicyclo[13.3.1]nonadeca-7,13-diene-3,11-dione
CID 101970445
(1R,4S,5S,7R,10R,11S,14R,16E,18E,21R,22R,23S,24S)-7,23-dihydroxy-4,10,14,16,22,24-hexamethyl-11-propan-2-yl-12,25,26-trioxatricyclo[19.3.1.11,5]hexacosa-2,16,18-triene-9,13-dione
CID 163186983
Acutiphycin
CID 85142102
(1R,3S,5S,7S,9S,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(Z)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 16758548
(4R,5S,6S)-2-[(4S)-2,2-dimethyl-1,3-dioxan-4-yl]-5-hydroxy-2,4,6,10-tetramethylundec-10-en-3-one
CID 11142781
(1R,3S,5S,7S,9R,13R,15S,18S)-7-hydroxy-3-methoxy-18-methyl-13-[(E)-4-methylpent-1-enyl]-12,19,20-trioxatricyclo[13.3.1.15,9]icosan-11-one
CID 9548041
(1S,2S,3S,4R,7R,8S,9E,11R,12R,13R,14R,16S)-3,11,13-trihydroxy-2,4,7,8,10,12,14,16-octamethyl-6,17-dioxabicyclo[11.3.1]heptadec-9-en-5-one
CID 15548504
(1R,4S,5S,9S,10R,13R,14S,15S,19R,20R)-4,7,7,10,13,14,17,17,19,20-decamethyl-2-methylidene-6,8,12,16,18-pentaoxatricyclo[13.3.1.15,9]icosan-11-one
CID 101244648
(1S,5R,7E,9R,10R,11R,12R,13S)-5-ethenyl-1,13-dihydroxy-9-methoxy-7,10,12-trimethyl-4,15-dioxabicyclo[9.3.1]pentadec-7-en-3-one
CID 101457591

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The IUPAC name of (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid (CID 101244646) is (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The canonical SMILES for (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid is C=C(C[C@H](C)[C@@H]1OC(C)(C)O[C@H]([C@@H](C)C(=O)O)[C@@H]1C)[C@@H]1OC(C)(C)O[C@@H]([C@@H](C)[C@@H](C)O)[C@H]1C.
What is the InChIKey of (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
The InChIKey is MFANOUODUXSHEI-QUJASINTSA-N. The full InChI is InChI=1S/C26H46O7/c1-13(20-16(4)22(15(3)19(7)27)32-25(8,9)30-20)12-14(2)21-17(5)23(18(6)24(28)29)33-26(10,11)31-21/h14-23,27H,1,12H2,2-11H3,(H,28,29)/t14-,15-,16-,17+,18+,19+,20-,21-,22-,23-/m0/s1.
What are the key properties of (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid?
(2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid has a molecular weight of 470.65 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4S,5R,6S)-6-[(2S)-4-[(4R,5R,6S)-6-[(2S,3R)-3-hydroxybutan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pent-4-en-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]propanoic acid is sourced from PubChem (CID 101244646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).