(7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]

C19H23NO3 — CID 118081120

IUPAC(7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
SMILESCc1ccc2c3c1O[C@@H]1C4(CCC5C(C2)NCC[C@]351)OCCO4
InChIInChI=1S/C19H23NO3/c1-11-2-3-12-10-14-13-4-5-19(21-8-9-22-19)17-18(13,6-7-20-14)15(12)16(11)23-17/h2-3,13-14,17,20H,4-10H2,1H3/t13?,14?,17-,18+/m0/s1
InChIKeyZWVKESWOQUVMDH-JOCCRWCTSA-N
MW313.40 g/mol
LogP2.06
Rot. Bonds

About (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]

(7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] (PubChem CID 118081120) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline].

Molecular Properties

Compound Name(7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
PubChem CID118081120
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name(7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]
SMILESCc1ccc2c3c1O[C@@H]1C4(CCC5C(C2)NCC[C@]351)OCCO4
InChIInChI=1S/C19H23NO3/c1-11-2-3-12-10-14-13-4-5-19(21-8-9-22-19)17-18(13,6-7-20-14)15(12)16(11)23-17/h2-3,13-14,17,20H,4-10H2,1H3/t13?,14?,17-,18+/m0/s1
InChIKeyZWVKESWOQUVMDH-JOCCRWCTSA-N
XLogP2.06
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]?
The IUPAC name of (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] (CID 118081120) is (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline].
What is the SMILES notation for (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]?
The canonical SMILES for (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] is Cc1ccc2c3c1O[C@@H]1C4(CCC5C(C2)NCC[C@]351)OCCO4.
What is the InChIKey of (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]?
The InChIKey is ZWVKESWOQUVMDH-JOCCRWCTSA-N. The full InChI is InChI=1S/C19H23NO3/c1-11-2-3-12-10-14-13-4-5-19(21-8-9-22-19)17-18(13,6-7-20-14)15(12)16(11)23-17/h2-3,13-14,17,20H,4-10H2,1H3/t13?,14?,17-,18+/m0/s1.
What are the key properties of (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]?
(7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] has a molecular weight of 313.40 g/mol, XLogP of 2.06, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7'aS,12'bR)-9'-methylspiro[1,3-dioxolane-2,7'-2,3,4,4a,5,6,7a,13-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline] is sourced from PubChem (CID 118081120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).