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

C19H32O5 — CID 156581905

IUPAC(3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol
SMILESCCCCCC=CC1=C(CO)[C@H]2OC(C)(C)[C@H](O)C[C@@]2(O)C[C@@H]1O
InChIInChI=1S/C19H32O5/c1-4-5-6-7-8-9-13-14(12-20)17-19(23,10-15(13)21)11-16(22)18(2,3)24-17/h8-9,15-17,20-23H,4-7,10-12H2,1-3H3/t15-,16+,17+,19-/m0/s1
InChIKeyQHVWABKEGKWMSX-FAJBIJEISA-N
MW340.46 g/mol
LogP1.84
Rot. Bonds6

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

(3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol (PubChem CID 156581905) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol.

Molecular Properties

Compound Name(3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol
PubChem CID156581905
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name(3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol
SMILESCCCCCC=CC1=C(CO)[C@H]2OC(C)(C)[C@H](O)C[C@@]2(O)C[C@@H]1O
InChIInChI=1S/C19H32O5/c1-4-5-6-7-8-9-13-14(12-20)17-19(23,10-15(13)21)11-16(22)18(2,3)24-17/h8-9,15-17,20-23H,4-7,10-12H2,1-3H3/t15-,16+,17+,19-/m0/s1
InChIKeyQHVWABKEGKWMSX-FAJBIJEISA-N
XLogP1.84
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 51.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol?
The IUPAC name of (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol (CID 156581905) is (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol.
What is the SMILES notation for (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol?
The canonical SMILES for (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol is CCCCCC=CC1=C(CO)[C@H]2OC(C)(C)[C@H](O)C[C@@]2(O)C[C@@H]1O.
What is the InChIKey of (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol?
The InChIKey is QHVWABKEGKWMSX-FAJBIJEISA-N. The full InChI is InChI=1S/C19H32O5/c1-4-5-6-7-8-9-13-14(12-20)17-19(23,10-15(13)21)11-16(22)18(2,3)24-17/h8-9,15-17,20-23H,4-7,10-12H2,1-3H3/t15-,16+,17+,19-/m0/s1.
What are the key properties of (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol?
(3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol has a molecular weight of 340.46 g/mol, XLogP of 1.84, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4aS,6S,8aR)-7-hept-1-enyl-8-(hydroxymethyl)-2,2-dimethyl-4,5,6,8a-tetrahydro-3H-chromene-3,4a,6-triol is sourced from PubChem (CID 156581905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).