(4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane]

C17H20O5 — CID 134928787

IUPAC(4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane]
SMILESCOC1=C[C@@H]2OC3(CCCC3)OO[C@]2(OC)c2ccccc21
InChIInChI=1S/C17H20O5/c1-18-14-11-15-17(19-2,13-8-4-3-7-12(13)14)22-21-16(20-15)9-5-6-10-16/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3/t15-,17+/m0/s1
InChIKeyXQRUWWVCOGJJIY-DOTOQJQBSA-N
MW304.34 g/mol
LogP3.10
Rot. Bonds2

About (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane]

(4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane] (PubChem CID 134928787) has the molecular formula C17H20O5 and a molecular weight of 304.34 g/mol. Its IUPAC name is (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane].

Molecular Properties

Compound Name(4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane]
PubChem CID134928787
Molecular FormulaC17H20O5
Molecular Weight304.34 g/mol
Exact Mass304.13
IUPAC Name(4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane]
SMILESCOC1=C[C@@H]2OC3(CCCC3)OO[C@]2(OC)c2ccccc21
InChIInChI=1S/C17H20O5/c1-18-14-11-15-17(19-2,13-8-4-3-7-12(13)14)22-21-16(20-15)9-5-6-10-16/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3/t15-,17+/m0/s1
InChIKeyXQRUWWVCOGJJIY-DOTOQJQBSA-N
XLogP3.10
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(1S,3S)-3-methoxyspiro[3,4-dihydroisochromene-1,3'-piperidine]
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ethane;9-methoxy-9-methylfluorene
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CID 5051546
(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione
CID 155931100
(1R,9R,10S,12R)-1-methoxy-10,12-diphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 11610338
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Frequently Asked Questions

What is the IUPAC name of (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane]?
The IUPAC name of (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane] (CID 134928787) is (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane].
What is the SMILES notation for (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane]?
The canonical SMILES for (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane] is COC1=C[C@@H]2OC3(CCCC3)OO[C@]2(OC)c2ccccc21.
What is the InChIKey of (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane]?
The InChIKey is XQRUWWVCOGJJIY-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H20O5/c1-18-14-11-15-17(19-2,13-8-4-3-7-12(13)14)22-21-16(20-15)9-5-6-10-16/h3-4,7-8,11,15H,5-6,9-10H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane]?
(4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane] has a molecular weight of 304.34 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10bR)-6,10b-dimethoxyspiro[4aH-benzo[h][1,2,4]benzotrioxine-3,1'-cyclopentane] is sourced from PubChem (CID 134928787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).