(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

C23H29NO5 — CID 15969141

IUPAC(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
SMILESCOc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@H](C2)N(CC2CC2)CC[C@]315)OCCO4
InChIInChI=1S/C23H29NO5/c1-26-16-5-4-15-12-17-22(25)6-7-23(27-10-11-28-23)20-21(22,18(15)19(16)29-20)8-9-24(17)13-14-2-3-14/h4-5,14,17,20,25H,2-3,6-13H2,1H3/t17-,20+,21-,22+/m0/s1
InChIKeyUMMPGYPGFLOPHC-KVJIRVJXSA-N
MW399.49 g/mol
LogP2.00
Rot. Bonds3

About (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol

(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol (PubChem CID 15969141) has the molecular formula C23H29NO5 and a molecular weight of 399.49 g/mol. Its IUPAC name is (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol.

Molecular Properties

Compound Name(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
PubChem CID15969141
Molecular FormulaC23H29NO5
Molecular Weight399.49 g/mol
Exact Mass399.20
IUPAC Name(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
SMILESCOc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@H](C2)N(CC2CC2)CC[C@]315)OCCO4
InChIInChI=1S/C23H29NO5/c1-26-16-5-4-15-12-17-22(25)6-7-23(27-10-11-28-23)20-21(22,18(15)19(16)29-20)8-9-24(17)13-14-2-3-14/h4-5,14,17,20,25H,2-3,6-13H2,1H3/t17-,20+,21-,22+/m0/s1
InChIKeyUMMPGYPGFLOPHC-KVJIRVJXSA-N
XLogP2.00
TPSA60.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4'aS)-9'-[tert-butyl(dimethyl)silyl]oxy-3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 44600349
3'-(cyclopropylmethyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a,9'-diol
CID 73193162
(4'S,12'bR)-9'-methoxy-3'-(3-methylbut-2-enyl)spiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 135158155
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-methylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 90352740
(4'R,4'aS,7'aR,12'bS)-10'-chloro-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 177430124
(12'bS)-3'-(cyclopropylmethyl)-9'-isocyanospiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 58049340
(4R,4aS,7S,7aR,12bS)-7-[(2'S,4R,4aS,7R,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,5'-2H-1,3-oxazole]-2'-yl]-3-(cyclopropylmethyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 25209416
(4aR,7aR,12bR)-3-(cyclopropylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 146648848
(4'R,12'bS)-3'-(cyclobutylmethyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-carbonitrile
CID 56599223
(1'S,4R,4'S,4aS,7S,7'S,7aR,12bS)-3-(cyclopropylmethyl)-9-methoxyspiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,3'-2,5,8-trioxa-10-azatricyclo[5.2.1.04,10]decane]-4a-ol
CID 71531074
(4S,4aR,7aS,12bR)-3-(cyclobutylmethyl)-9-methoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,7-diol
CID 118533845
(4R,12bS)-3-(cyclopropylmethyl)spiro[2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7,2'-oxirane]-4a,9-diol
CID 46877685

Frequently Asked Questions

What is the IUPAC name of (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?
The IUPAC name of (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol (CID 15969141) is (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol.
What is the SMILES notation for (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?
The canonical SMILES for (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol is COc1ccc2c3c1O[C@H]1C4(CC[C@@]5(O)[C@H](C2)N(CC2CC2)CC[C@]315)OCCO4.
What is the InChIKey of (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?
The InChIKey is UMMPGYPGFLOPHC-KVJIRVJXSA-N. The full InChI is InChI=1S/C23H29NO5/c1-26-16-5-4-15-12-17-22(25)6-7-23(27-10-11-28-23)20-21(22,18(15)19(16)29-20)8-9-24(17)13-14-2-3-14/h4-5,14,17,20,25H,2-3,6-13H2,1H3/t17-,20+,21-,22+/m0/s1.
What are the key properties of (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol?
(4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol has a molecular weight of 399.49 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4'S,4'aS,7'aR,12'bS)-3'-(cyclopropylmethyl)-9'-methoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol is sourced from PubChem (CID 15969141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).