(1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one

C23H20O7 — CID 11441177

IUPAC(1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one
SMILESCOCO[C@H]1CC[C@]23Oc4ccc(OC)c5c4[C@](C=CC5=O)(Oc4cccc1c42)O3
InChIInChI=1S/C23H20O7/c1-25-12-27-15-9-11-22-20-13(15)4-3-5-17(20)28-23(30-22)10-8-14(24)19-16(26-2)6-7-18(29-22)21(19)23/h3-8,10,15H,9,11-12H2,1-2H3/t15-,22+,23+/m0/s1
InChIKeyDIGBIHILPRSVLB-WADWEFIESA-N
MW408.41 g/mol
LogP3.71
Rot. Bonds4

About (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one

(1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one (PubChem CID 11441177) has the molecular formula C23H20O7 and a molecular weight of 408.41 g/mol. Its IUPAC name is (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one.

Molecular Properties

Compound Name(1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one
PubChem CID11441177
Molecular FormulaC23H20O7
Molecular Weight408.41 g/mol
Exact Mass408.12
IUPAC Name(1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one
SMILESCOCO[C@H]1CC[C@]23Oc4ccc(OC)c5c4[C@](C=CC5=O)(Oc4cccc1c42)O3
InChIInChI=1S/C23H20O7/c1-25-12-27-15-9-11-22-20-13(15)4-3-5-17(20)28-23(30-22)10-8-14(24)19-16(26-2)6-7-18(29-22)21(19)23/h3-8,10,15H,9,11-12H2,1-2H3/t15-,22+,23+/m0/s1
InChIKeyDIGBIHILPRSVLB-WADWEFIESA-N
XLogP3.71
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one with MolForge

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Related Compounds

8'-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-naphthalene]-1'-one
CID 10925545
(1S,10R,11S,20R)-6,10,20-trimethoxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,13,15,17(22)-hexaene-8,18-dione
CID 11464404
methane;8-methoxyspiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,4'-naphthalene]-1'-one;(4'-oxospiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-3,1'-naphthalene]-8-yl) 2-aminoacetate
CID 159698289
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(1S,11R,20R)-16,20-dihydroxy-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3,5,7(23),9,13(22),14,16-heptaene-8,18-dione
CID 10067313
8'-[(E)-but-2-enoxy]spiro[2,4-dioxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaene-3,4'-5,6,7,8-tetrahydronaphthalene]-1'-one
CID 101086226
(5S,14S)-5-hydroxy-11-methoxy-14-methyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-3,8(13),9,11-tetraen-2-one
CID 129234880
(1S,2R,4S,12R)-7-hydroxy-3,11,21,22-tetraoxaheptacyclo[10.9.1.11,6.112,16.02,4.010,24.020,23]tetracosa-6,8,10(24),13,16(23),17,19-heptaene-5,15-dione
CID 10316560
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Frequently Asked Questions

What is the IUPAC name of (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one?
The IUPAC name of (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one (CID 11441177) is (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one.
What is the SMILES notation for (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one?
The canonical SMILES for (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one is COCO[C@H]1CC[C@]23Oc4ccc(OC)c5c4[C@](C=CC5=O)(Oc4cccc1c42)O3.
What is the InChIKey of (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one?
The InChIKey is DIGBIHILPRSVLB-WADWEFIESA-N. The full InChI is InChI=1S/C23H20O7/c1-25-12-27-15-9-11-22-20-13(15)4-3-5-17(20)28-23(30-22)10-8-14(24)19-16(26-2)6-7-18(29-22)21(19)23/h3-8,10,15H,9,11-12H2,1-2H3/t15-,22+,23+/m0/s1.
What are the key properties of (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one?
(1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one has a molecular weight of 408.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,11R,18S)-6-methoxy-18-(methoxymethoxy)-2,12,21-trioxahexacyclo[9.9.1.11,13.13,7.011,23.017,22]tricosa-3(23),4,6,9,13,15,17(22)-heptaen-8-one is sourced from PubChem (CID 11441177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).