(1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol

C19H30O6 — CID 156582260

IUPAC(1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol
SMILESCCC(C)C(O)/C=C\C=C/[C@H]1O[C@](C)(O)[C@@H](O)[C@H]2[C@H](O)[C@@H](O)C=C[C@@H]21
InChIInChI=1S/C19H30O6/c1-4-11(2)13(20)7-5-6-8-15-12-9-10-14(21)17(22)16(12)18(23)19(3,24)25-15/h5-18,20-24H,4H2,1-3H3/b7-5-,8-6-/t11?,12-,13?,14+,15-,16-,17-,18+,19+/m1/s1
InChIKeyNIGLUNSGMCEPLF-BQNSCZRNSA-N
MW354.44 g/mol
LogP0.50
Rot. Bonds5

About (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol

(1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol (PubChem CID 156582260) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol.

Molecular Properties

Compound Name(1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol
PubChem CID156582260
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol
SMILESCCC(C)C(O)/C=C\C=C/[C@H]1O[C@](C)(O)[C@@H](O)[C@H]2[C@H](O)[C@@H](O)C=C[C@@H]21
InChIInChI=1S/C19H30O6/c1-4-11(2)13(20)7-5-6-8-15-12-9-10-14(21)17(22)16(12)18(23)19(3,24)25-15/h5-18,20-24H,4H2,1-3H3/b7-5-,8-6-/t11?,12-,13?,14+,15-,16-,17-,18+,19+/m1/s1
InChIKeyNIGLUNSGMCEPLF-BQNSCZRNSA-N
XLogP0.50
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 50.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol?
The IUPAC name of (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol (CID 156582260) is (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol.
What is the SMILES notation for (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol?
The canonical SMILES for (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol is CCC(C)C(O)/C=C\C=C/[C@H]1O[C@](C)(O)[C@@H](O)[C@H]2[C@H](O)[C@@H](O)C=C[C@@H]21.
What is the InChIKey of (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol?
The InChIKey is NIGLUNSGMCEPLF-BQNSCZRNSA-N. The full InChI is InChI=1S/C19H30O6/c1-4-11(2)13(20)7-5-6-8-15-12-9-10-14(21)17(22)16(12)18(23)19(3,24)25-15/h5-18,20-24H,4H2,1-3H3/b7-5-,8-6-/t11?,12-,13?,14+,15-,16-,17-,18+,19+/m1/s1.
What are the key properties of (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol?
(1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol has a molecular weight of 354.44 g/mol, XLogP of 0.50, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,4aR,5S,6S,8aS)-1-[(1Z,3Z)-5-hydroxy-6-methylocta-1,3-dienyl]-3-methyl-1,4,4a,5,6,8a-hexahydroisochromene-3,4,5,6-tetrol is sourced from PubChem (CID 156582260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).