(7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine

C19H27NO3 — CID 90200933

IUPAC(7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine
SMILESCC[C@]12CCC3(C[C@H]1CCOc1cc(N)c(C)cc12)OCCO3
InChIInChI=1S/C19H27NO3/c1-3-18-5-6-19(22-8-9-23-19)12-14(18)4-7-21-17-11-16(20)13(2)10-15(17)18/h10-11,14H,3-9,12,20H2,1-2H3/t14-,18+/m1/s1
InChIKeyFBPKMVCUADFXGP-KDOFPFPSSA-N
MW317.43 g/mol
LogP3.55
Rot. Bonds1

About (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine

(7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine (PubChem CID 90200933) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine.

Molecular Properties

Compound Name(7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine
PubChem CID90200933
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine
SMILESCC[C@]12CCC3(C[C@H]1CCOc1cc(N)c(C)cc12)OCCO3
InChIInChI=1S/C19H27NO3/c1-3-18-5-6-19(22-8-9-23-19)12-14(18)4-7-21-17-11-16(20)13(2)10-15(17)18/h10-11,14H,3-9,12,20H2,1-2H3/t14-,18+/m1/s1
InChIKeyFBPKMVCUADFXGP-KDOFPFPSSA-N
XLogP3.55
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine?
The IUPAC name of (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine (CID 90200933) is (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine.
What is the SMILES notation for (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine?
The canonical SMILES for (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine is CC[C@]12CCC3(C[C@H]1CCOc1cc(N)c(C)cc12)OCCO3.
What is the InChIKey of (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine?
The InChIKey is FBPKMVCUADFXGP-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-18-5-6-19(22-8-9-23-19)12-14(18)4-7-21-17-11-16(20)13(2)10-15(17)18/h10-11,14H,3-9,12,20H2,1-2H3/t14-,18+/m1/s1.
What are the key properties of (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine?
(7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine has a molecular weight of 317.43 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aR,11'aS)-11'a-ethyl-2'-methylspiro[1,3-dioxolane-2,9'-6,7,7a,8,10,11-hexahydrobenzo[d][1]benzoxepine]-3'-amine is sourced from PubChem (CID 90200933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).