(4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol

C14H23NO3 — CID 139051612

IUPAC(4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol
SMILESC=CC[C@H]1[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2N1CC=C
InChIInChI=1S/C14H23NO3/c1-5-7-10-12(16)13-11(15(10)8-6-2)9-17-14(3,4)18-13/h5-6,10-13,16H,1-2,7-9H2,3-4H3/t10-,11+,12-,13+/m0/s1
InChIKeyVGYMHVXCEPMWJJ-QNWHQSFQSA-N
MW253.34 g/mol
LogP1.31
Rot. Bonds4

About (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol

(4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol (PubChem CID 139051612) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol.

Molecular Properties

Compound Name(4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol
PubChem CID139051612
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Name(4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol
SMILESC=CC[C@H]1[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2N1CC=C
InChIInChI=1S/C14H23NO3/c1-5-7-10-12(16)13-11(15(10)8-6-2)9-17-14(3,4)18-13/h5-6,10-13,16H,1-2,7-9H2,3-4H3/t10-,11+,12-,13+/m0/s1
InChIKeyVGYMHVXCEPMWJJ-QNWHQSFQSA-N
XLogP1.31
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol?
The IUPAC name of (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol (CID 139051612) is (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol.
What is the SMILES notation for (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol?
The canonical SMILES for (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol is C=CC[C@H]1[C@H](O)[C@@H]2OC(C)(C)OC[C@H]2N1CC=C.
What is the InChIKey of (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol?
The InChIKey is VGYMHVXCEPMWJJ-QNWHQSFQSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-7-10-12(16)13-11(15(10)8-6-2)9-17-14(3,4)18-13/h5-6,10-13,16H,1-2,7-9H2,3-4H3/t10-,11+,12-,13+/m0/s1.
What are the key properties of (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol?
(4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol has a molecular weight of 253.34 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,7S,7aR)-2,2-dimethyl-5,6-bis(prop-2-enyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrol-7-ol is sourced from PubChem (CID 139051612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).