(3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one

C20H30O7 — CID 24882704

IUPAC(3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one
SMILESCCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@]2(O)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C20H30O7/c1-4-5-6-7-8-9-12-13(11-21)16-20(24,10-14(22)19(2,3)27-16)17-15(12)25-18(23)26-17/h8-9,14-17,21-22,24H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17+,20+/m0/s1
InChIKeyIMQYAWIJNZPDJB-QKWWGZASSA-N
MW382.45 g/mol
LogP1.99
Rot. Bonds6

About (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one

(3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one (PubChem CID 24882704) has the molecular formula C20H30O7 and a molecular weight of 382.45 g/mol. Its IUPAC name is (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one.

Molecular Properties

Compound Name(3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one
PubChem CID24882704
Molecular FormulaC20H30O7
Molecular Weight382.45 g/mol
Exact Mass382.20
IUPAC Name(3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one
SMILESCCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@]2(O)[C@@H]2OC(=O)O[C@H]12
InChIInChI=1S/C20H30O7/c1-4-5-6-7-8-9-12-13(11-21)16-20(24,10-14(22)19(2,3)27-16)17-15(12)25-18(23)26-17/h8-9,14-17,21-22,24H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17+,20+/m0/s1
InChIKeyIMQYAWIJNZPDJB-QKWWGZASSA-N
XLogP1.99
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one?
The IUPAC name of (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one (CID 24882704) is (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one.
What is the SMILES notation for (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one?
The canonical SMILES for (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one is CCCCC/C=C/C1=C(CO)[C@@H]2OC(C)(C)[C@@H](O)C[C@]2(O)[C@@H]2OC(=O)O[C@H]12.
What is the InChIKey of (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one?
The InChIKey is IMQYAWIJNZPDJB-QKWWGZASSA-N. The full InChI is InChI=1S/C20H30O7/c1-4-5-6-7-8-9-12-13(11-21)16-20(24,10-14(22)19(2,3)27-16)17-15(12)25-18(23)26-17/h8-9,14-17,21-22,24H,4-7,10-11H2,1-3H3/b9-8+/t14-,15+,16-,17+,20+/m0/s1.
What are the key properties of (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one?
(3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one has a molecular weight of 382.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aS,8S,9aR,9bR)-4-[(E)-hept-1-enyl]-8,9a-dihydroxy-5-(hydroxymethyl)-7,7-dimethyl-5a,8,9,9b-tetrahydro-3aH-[1,3]dioxolo[4,5-f]chromen-2-one is sourced from PubChem (CID 24882704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).