9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde

C43H36O10 — CID 42642937

IUPAC9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde
SMILESCCC[C@@H]1Cc2cc(C=O)c(-c3c(C=O)c(OC)c4c(c3OCc3ccccc3)Cc3c(ccc5c3OCO5)O4)c(OCc3ccccc3)c2C(=O)O1
InChIInChI=1S/C43H36O10/c1-3-10-29-18-27-17-28(20-44)35(42(36(27)43(46)52-29)49-23-26-13-8-5-9-14-26)37-32(21-45)40(47-2)41-31(39(37)48-22-25-11-6-4-7-12-25)19-30-33(53-41)15-16-34-38(30)51-24-50-34/h4-9,11-17,20-21,29H,3,10,18-19,22-24H2,1-2H3/t29-/m1/s1
InChIKeyORYZXXLCHBOJBT-GDLZYMKVSA-N
MW712.75 g/mol
LogP8.45
Rot. Bonds12

About 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde

9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde (PubChem CID 42642937) has the molecular formula C43H36O10 and a molecular weight of 712.75 g/mol. Its IUPAC name is 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde.

Molecular Properties

Compound Name9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde
PubChem CID42642937
Molecular FormulaC43H36O10
Molecular Weight712.75 g/mol
Exact Mass712.23
IUPAC Name9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde
SMILESCCC[C@@H]1Cc2cc(C=O)c(-c3c(C=O)c(OC)c4c(c3OCc3ccccc3)Cc3c(ccc5c3OCO5)O4)c(OCc3ccccc3)c2C(=O)O1
InChIInChI=1S/C43H36O10/c1-3-10-29-18-27-17-28(20-44)35(42(36(27)43(46)52-29)49-23-26-13-8-5-9-14-26)37-32(21-45)40(47-2)41-31(39(37)48-22-25-11-6-4-7-12-25)19-30-33(53-41)15-16-34-38(30)51-24-50-34/h4-9,11-17,20-21,29H,3,10,18-19,22-24H2,1-2H3/t29-/m1/s1
InChIKeyORYZXXLCHBOJBT-GDLZYMKVSA-N
XLogP8.45
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 58.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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CID 42642973
4-methoxy-2,5-dimethyl-3-phenylmethoxybenzaldehyde
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CID 101408448
2-bromo-5-(1,3-dioxan-2-yl)-3-methoxy-4-methyl-6-phenylmethoxybenzaldehyde
CID 11464310
3,4,6-trimethoxy-2-phenylmethoxybenzaldehyde
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CID 9243949
N,N-dimethyl-2-[(2S)-4,6,7-trimethyl-5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl]ethanamine;hydrochloride
CID 67795307
N,N-dimethyl-2-(4,6,7-trimethyl-5-phenylmethoxy-2,3-dihydro-1-benzofuran-2-yl)ethanamine;hydrochloride
CID 19899205
(12S,13R)-3,12,13,21,22,26-hexahydroxy-15-methoxy-7-propyl-6,17-dioxahexacyclo[12.12.0.02,11.04,9.016,25.018,23]hexacosa-1(14),2(11),3,9,15,18(23),19,21,25-nonaene-5,24-dione
CID 102470959
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Frequently Asked Questions

What is the IUPAC name of 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde?
The IUPAC name of 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde (CID 42642937) is 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde.
What is the SMILES notation for 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde?
The canonical SMILES for 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde is CCC[C@@H]1Cc2cc(C=O)c(-c3c(C=O)c(OC)c4c(c3OCc3ccccc3)Cc3c(ccc5c3OCO5)O4)c(OCc3ccccc3)c2C(=O)O1.
What is the InChIKey of 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde?
The InChIKey is ORYZXXLCHBOJBT-GDLZYMKVSA-N. The full InChI is InChI=1S/C43H36O10/c1-3-10-29-18-27-17-28(20-44)35(42(36(27)43(46)52-29)49-23-26-13-8-5-9-14-26)37-32(21-45)40(47-2)41-31(39(37)48-22-25-11-6-4-7-12-25)19-30-33(53-41)15-16-34-38(30)51-24-50-34/h4-9,11-17,20-21,29H,3,10,18-19,22-24H2,1-2H3/t29-/m1/s1.
What are the key properties of 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde?
9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde has a molecular weight of 712.75 g/mol, XLogP of 8.45, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3R)-6-formyl-1-oxo-8-phenylmethoxy-3-propyl-3,4-dihydroisochromen-7-yl]-7-methoxy-10-phenylmethoxy-11H-[1,3]dioxolo[4,5-a]xanthene-8-carbaldehyde is sourced from PubChem (CID 42642937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).