(1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C26H36O5 — CID 177459685

IUPAC(1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1=C[C@@](C)(O)[C@H](C)O[C@H]1/C(C)=C/C=C/C=C/C=C/[C@@]1(C)[C@H]2OC(=O)[C@]1(C)[C@H](O)[C@H]2C
InChIInChI=1S/C26H36O5/c1-16(20-17(2)15-25(6,29)19(4)30-20)13-11-9-8-10-12-14-24(5)22-18(3)21(27)26(24,7)23(28)31-22/h8-15,18-22,27,29H,1-7H3/b10-8+,11-9+,14-12+,16-13+/t18-,19+,20+,21-,22+,24+,25-,26+/m1/s1
InChIKeyCDMDAJJBCCPFDT-DEHHGBTBSA-N
MW428.57 g/mol
LogP4.03
Rot. Bonds5

About (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 177459685) has the molecular formula C26H36O5 and a molecular weight of 428.57 g/mol. Its IUPAC name is (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID177459685
Molecular FormulaC26H36O5
Molecular Weight428.57 g/mol
Exact Mass428.26
IUPAC Name(1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESCC1=C[C@@](C)(O)[C@H](C)O[C@H]1/C(C)=C/C=C/C=C/C=C/[C@@]1(C)[C@H]2OC(=O)[C@]1(C)[C@H](O)[C@H]2C
InChIInChI=1S/C26H36O5/c1-16(20-17(2)15-25(6,29)19(4)30-20)13-11-9-8-10-12-14-24(5)22-18(3)21(27)26(24,7)23(28)31-22/h8-15,18-22,27,29H,1-7H3/b10-8+,11-9+,14-12+,16-13+/t18-,19+,20+,21-,22+,24+,25-,26+/m1/s1
InChIKeyCDMDAJJBCCPFDT-DEHHGBTBSA-N
XLogP4.03
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.57
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one with MolForge

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Related Compounds

7-[8-(3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl)nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 163064230
(1S,4S,6R,7S)-7-[(1E,3E,5E,7E,9E)-10-[(2S,3R,6R)-3-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]undeca-1,3,5,7,9-pentaenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 24770745
(1R,4R,6S,7R)-7-[(1E,3E,5E,7E)-8-[(2S,3S,3aR,4S,6aR)-3-hydroxy-2,3,5,6a-tetramethyl-3a,4-dihydro-2H-cyclopenta[b]furan-4-yl]octa-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptane-3,5-dione
CID 163120041
(4R,5R,6R)-6-[(E)-but-2-en-2-yl]-4-hydroxy-3,3,5-trimethyloxan-2-one
CID 14376453
(4,5,8,17-tetrahydroxy-6,14,18-trimethyl-9,16-dioxo-3,10-dioxapentacyclo[9.8.0.01,7.04,19.013,18]nonadec-14-en-12-yl) (E)-2-methylbut-2-enoate
CID 5477912
(3R,4S,5S,6S,7S,9R,11E,13S,14R)-6-[(3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,13-dihydroxy-3,5,7,9,11,13,14-heptamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 59894819
(3R,4S,5S,6S,7S,11E,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-4,13-dihydroxy-3,5,7,9,11,13,14-heptamethyl-1-oxacyclotetradec-11-ene-2,10-dione
CID 142023180
4,7-dihydroxy-5-methyl-2,6-dioxabicyclo[2.2.1]heptan-3-one
CID 162986433
3,4-dihydroxy-3,5-dimethyloxolan-2-one
CID 130144854
13-but-2-en-2-yl-13-hydroxy-3,7,12-trimethyl-10,14,16-trioxatetracyclo[7.5.1.13,6.012,15]hexadeca-5,7-diene-4,11-dione
CID 162941384
(2R,3R,4S)-4-hydroxy-6-methoxy-3-methyl-2-[(2E,4E,6E,8R)-8-methyldeca-2,4,6-trien-2-yl]-3,4-dihydro-2H-pyrano[3,2-c]pyridin-5-one
CID 16726689
(5S)-5-hydroxy-2,4,4-trimethylcyclopent-2-en-1-one
CID 131162625

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 177459685) is (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is CC1=C[C@@](C)(O)[C@H](C)O[C@H]1/C(C)=C/C=C/C=C/C=C/[C@@]1(C)[C@H]2OC(=O)[C@]1(C)[C@H](O)[C@H]2C.
What is the InChIKey of (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is CDMDAJJBCCPFDT-DEHHGBTBSA-N. The full InChI is InChI=1S/C26H36O5/c1-16(20-17(2)15-25(6,29)19(4)30-20)13-11-9-8-10-12-14-24(5)22-18(3)21(27)26(24,7)23(28)31-22/h8-15,18-22,27,29H,1-7H3/b10-8+,11-9+,14-12+,16-13+/t18-,19+,20+,21-,22+,24+,25-,26+/m1/s1.
What are the key properties of (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 428.57 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,6R,7R)-5-hydroxy-7-[(1E,3E,5E,7E)-8-[(2S,5R,6S)-5-hydroxy-3,5,6-trimethyl-2,6-dihydropyran-2-yl]nona-1,3,5,7-tetraenyl]-4,6,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 177459685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).