[(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate

C28H33NO7 — CID 70505195

IUPAC[(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate
SMILESO=C(Oc1ccc2c3c1OC1C4(CCC5(O)[C@@H](C2)N(C(=O)C2CCC2)CC[C@]315)OCCO4)C1CCC1
InChIInChI=1S/C28H33NO7/c30-23(16-3-1-4-16)29-12-11-26-21-18-7-8-19(35-24(31)17-5-2-6-17)22(21)36-25(26)28(33-13-14-34-28)10-9-27(26,32)20(29)15-18/h7-8,16-17,20,25,32H,1-6,9-15H2/t20-,25?,26+,27?/m1/s1
InChIKeyOVTPKKZMNBNKSM-BLHNXMMRSA-N
MW495.57 g/mol
LogP2.62
Rot. Bonds3

About [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate

[(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate (PubChem CID 70505195) has the molecular formula C28H33NO7 and a molecular weight of 495.57 g/mol. Its IUPAC name is [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate
PubChem CID70505195
Molecular FormulaC28H33NO7
Molecular Weight495.57 g/mol
Exact Mass495.23
IUPAC Name[(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate
SMILESO=C(Oc1ccc2c3c1OC1C4(CCC5(O)[C@@H](C2)N(C(=O)C2CCC2)CC[C@]315)OCCO4)C1CCC1
InChIInChI=1S/C28H33NO7/c30-23(16-3-1-4-16)29-12-11-26-21-18-7-8-19(35-24(31)17-5-2-6-17)22(21)36-25(26)28(33-13-14-34-28)10-9-27(26,32)20(29)15-18/h7-8,16-17,20,25,32H,1-6,9-15H2/t20-,25?,26+,27?/m1/s1
InChIKeyOVTPKKZMNBNKSM-BLHNXMMRSA-N
XLogP2.62
TPSA94.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.57
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate with MolForge

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Related Compounds

(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'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
(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'aS,7'aR)-3'-methyl-9'-phenylmethoxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 71150009
[(1'S,14'R)-2'-hydroxy-15'-prop-2-enylspiro[1,3-dioxolane-2,5'-7-oxa-15-azapentacyclo[10.6.1.01,6.02,14.08,19]nonadeca-8,10,12(19)-triene]-9'-yl] methanesulfonate
CID 58049293
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'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
(4'R,12'bS)-4'a-hydroxy-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]-9'-carboxamide
CID 56599095
(4R,4aS,7aR,12bR)-4a-acetyl-3-(cyclobutanecarbonyl)-9-methoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 70552676
cyclopropyl-[(2S,6R,14R,15R,16R)-11,15-dimethoxy-16-methyl-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-5-yl]methanone
CID 118983522
(4'R,4'aS,7'aR,12'bS)-9'-methoxy-3'-(2-nitrophenyl)sulfonylspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-4'a-ol
CID 135314490
(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

Frequently Asked Questions

What is the IUPAC name of [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate?
The IUPAC name of [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate (CID 70505195) is [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate.
What is the SMILES notation for [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate?
The canonical SMILES for [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate is O=C(Oc1ccc2c3c1OC1C4(CCC5(O)[C@@H](C2)N(C(=O)C2CCC2)CC[C@]315)OCCO4)C1CCC1.
What is the InChIKey of [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate?
The InChIKey is OVTPKKZMNBNKSM-BLHNXMMRSA-N. The full InChI is InChI=1S/C28H33NO7/c30-23(16-3-1-4-16)29-12-11-26-21-18-7-8-19(35-24(31)17-5-2-6-17)22(21)36-25(26)28(33-13-14-34-28)10-9-27(26,32)20(29)15-18/h7-8,16-17,20,25,32H,1-6,9-15H2/t20-,25?,26+,27?/m1/s1.
What are the key properties of [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate?
[(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate has a molecular weight of 495.57 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(4'R,12'bS)-3'-(cyclobutanecarbonyl)-4'a-hydroxyspiro[1,3-dioxolane-2,7'-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline]-9'-yl] cyclobutanecarboxylate is sourced from PubChem (CID 70505195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).