2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene

C51H50O12 — CID 142285804

IUPAC2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene
SMILESCOc1ccc2c(c1)C(OC)(OC)c1ccccc1O2.COc1ccc2c(c1)C1(OCCCCO1)c1ccccc1O2.COc1ccc2c(c1)C1(OCCCO1)c1ccccc1O2
InChIInChI=1S/C18H18O4.C17H16O4.C16H16O4/c1-19-13-8-9-17-15(12-13)18(20-10-4-5-11-21-18)14-6-2-3-7-16(14)22-17;1-18-12-7-8-16-14(11-12)17(19-9-4-10-20-17)13-5-2-3-6-15(13)21-16;1-17-11-8-9-15-13(10-11)16(18-2,19-3)12-6-4-5-7-14(12)20-15/h2-3,6-9,12H,4-5,10-11H2,1H3;2-3,5-8,11H,4,9-10H2,1H3;4-10H,1-3H3
InChIKeyYRAQPLMZCVEYDP-UHFFFAOYSA-N
MW854.95 g/mol
LogP10.56
Rot. Bonds5

About 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene

2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene (PubChem CID 142285804) has the molecular formula C51H50O12 and a molecular weight of 854.95 g/mol. Its IUPAC name is 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene.

Molecular Properties

Compound Name2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene
PubChem CID142285804
Molecular FormulaC51H50O12
Molecular Weight854.95 g/mol
Exact Mass854.33
IUPAC Name2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene
SMILESCOc1ccc2c(c1)C(OC)(OC)c1ccccc1O2.COc1ccc2c(c1)C1(OCCCCO1)c1ccccc1O2.COc1ccc2c(c1)C1(OCCCO1)c1ccccc1O2
InChIInChI=1S/C18H18O4.C17H16O4.C16H16O4/c1-19-13-8-9-17-15(12-13)18(20-10-4-5-11-21-18)14-6-2-3-7-16(14)22-17;1-18-12-7-8-16-14(11-12)17(19-9-4-10-20-17)13-5-2-3-6-15(13)21-16;1-17-11-8-9-15-13(10-11)16(18-2,19-3)12-6-4-5-7-14(12)20-15/h2-3,6-9,12H,4-5,10-11H2,1H3;2-3,5-8,11H,4,9-10H2,1H3;4-10H,1-3H3
InChIKeyYRAQPLMZCVEYDP-UHFFFAOYSA-N
XLogP10.56
TPSA110.76 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500854.95
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

9,9-bis(4-methoxyphenyl)xanthene
CID 139202599
9-(4-methoxyphenyl)xanthen-9-ol
CID 139147484
5',7'-dimethoxy-3,3'-spirobi[1H-2-benzofuran]
CID 102273417
[2-(2,5-dimethoxyphenyl)-1,3-dioxan-2-yl]methanamine
CID 79017767
1-adamantyl formate;2'-methoxyspiro[1,3-dioxolane-2,9'-thioxanthene]
CID 142285902
5,5'-dimethoxy-3,3'-spirobi[2H-1-benzofuran]
CID 14070048
3',4'-dimethoxyspiro[1,3-dioxane-2,9'-thioxanthene]
CID 146302215
5-(dimethylamino)-7-methoxy-3,4-dihydro-2H-1-benzoxepine-5-carbonitrile
CID 82244241
spiro[cyclohexane-1,9'-xanthene]
CID 12861604
2-[(9R)-2-methoxy-9H-xanthen-9-yl]cyclohexane-1,3-dione
CID 51402928
1'-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]spiro[1,3-dioxepane-2,3'-indole]-2'-one
CID 7304634
N,N,9-trimethylxanthen-9-amine
CID 68833214

Frequently Asked Questions

What is the IUPAC name of 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene?
The IUPAC name of 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene (CID 142285804) is 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene.
What is the SMILES notation for 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene?
The canonical SMILES for 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene is COc1ccc2c(c1)C(OC)(OC)c1ccccc1O2.COc1ccc2c(c1)C1(OCCCCO1)c1ccccc1O2.COc1ccc2c(c1)C1(OCCCO1)c1ccccc1O2.
What is the InChIKey of 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene?
The InChIKey is YRAQPLMZCVEYDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C17H16O4.C16H16O4/c1-19-13-8-9-17-15(12-13)18(20-10-4-5-11-21-18)14-6-2-3-7-16(14)22-17;1-18-12-7-8-16-14(11-12)17(19-9-4-10-20-17)13-5-2-3-6-15(13)21-16;1-17-11-8-9-15-13(10-11)16(18-2,19-3)12-6-4-5-7-14(12)20-15/h2-3,6-9,12H,4-5,10-11H2,1H3;2-3,5-8,11H,4,9-10H2,1H3;4-10H,1-3H3.
What are the key properties of 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene?
2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene has a molecular weight of 854.95 g/mol, XLogP of 10.56, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-methoxyspiro[1,3-dioxane-2,9'-xanthene];2'-methoxyspiro[1,3-dioxepane-2,9'-xanthene];2,9,9-trimethoxyxanthene is sourced from PubChem (CID 142285804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).