(3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol

C19H32O6 — CID 156581906

IUPAC(3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol
SMILESCCCCCC=CC1=C(CO)[C@H]2OC(C)(C)[C@H](O)C[C@@]2(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H32O6/c1-4-5-6-7-8-9-12-13(11-20)17-19(24,16(23)15(12)22)10-14(21)18(2,3)25-17/h8-9,14-17,20-24H,4-7,10-11H2,1-3H3/t14-,15-,16+,17-,19-/m1/s1
InChIKeyYIJNGBSLCYIZDT-OGJJZOIMSA-N
MW356.46 g/mol
LogP0.81
Rot. Bonds6

About (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol

(3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol (PubChem CID 156581906) has the molecular formula C19H32O6 and a molecular weight of 356.46 g/mol. Its IUPAC name is (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol.

Molecular Properties

Compound Name(3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol
PubChem CID156581906
Molecular FormulaC19H32O6
Molecular Weight356.46 g/mol
Exact Mass356.22
IUPAC Name(3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol
SMILESCCCCCC=CC1=C(CO)[C@H]2OC(C)(C)[C@H](O)C[C@@]2(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C19H32O6/c1-4-5-6-7-8-9-12-13(11-20)17-19(24,16(23)15(12)22)10-14(21)18(2,3)25-17/h8-9,14-17,20-24H,4-7,10-11H2,1-3H3/t14-,15-,16+,17-,19-/m1/s1
InChIKeyYIJNGBSLCYIZDT-OGJJZOIMSA-N
XLogP0.81
TPSA110.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 50.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol?
The IUPAC name of (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol (CID 156581906) is (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol.
What is the SMILES notation for (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol?
The canonical SMILES for (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol is CCCCCC=CC1=C(CO)[C@H]2OC(C)(C)[C@H](O)C[C@@]2(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol?
The InChIKey is YIJNGBSLCYIZDT-OGJJZOIMSA-N. The full InChI is InChI=1S/C19H32O6/c1-4-5-6-7-8-9-12-13(11-20)17-19(24,16(23)15(12)22)10-14(21)18(2,3)25-17/h8-9,14-17,20-24H,4-7,10-11H2,1-3H3/t14-,15-,16+,17-,19-/m1/s1.
What are the key properties of (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol?
(3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol has a molecular weight of 356.46 g/mol, XLogP of 0.81, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aR,5S,6R,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,5,6-tetrol is sourced from PubChem (CID 156581906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).