(1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

C27H32O7 — CID 139587653

IUPAC(1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](OC)C(C)(C)OC)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIInChI=1S/C27H32O7/c1-13(2)16-12-33-25-14(3)10-18-21(22(25)23(16)29)24(30)20-17(28)9-8-15(26(20)34-18)11-19(31-6)27(4,5)32-7/h8-10,16,19,23,28-29H,1,11-12H2,2-7H3/t16-,19+,23-/m1/s1
InChIKeyZYENQXOKBJDPNM-BVZALQNUSA-N
MW468.55 g/mol
LogP4.56
Rot. Bonds6

About (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one

(1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (PubChem CID 139587653) has the molecular formula C27H32O7 and a molecular weight of 468.55 g/mol. Its IUPAC name is (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.

Molecular Properties

Compound Name(1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
PubChem CID139587653
Molecular FormulaC27H32O7
Molecular Weight468.55 g/mol
Exact Mass468.21
IUPAC Name(1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
SMILESC=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](OC)C(C)(C)OC)ccc(O)c4c(=O)c3c2[C@@H]1O
InChIInChI=1S/C27H32O7/c1-13(2)16-12-33-25-14(3)10-18-21(22(25)23(16)29)24(30)20-17(28)9-8-15(26(20)34-18)11-19(31-6)27(4,5)32-7/h8-10,16,19,23,28-29H,1,11-12H2,2-7H3/t16-,19+,23-/m1/s1
InChIKeyZYENQXOKBJDPNM-BVZALQNUSA-N
XLogP4.56
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-(2,3-dimethoxy-3-methylbutyl)-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 163063780
(1R,2S)-8-[(2R)-2,3-dihydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 132552685
1,11-dihydroxy-8-(2-hydroxy-3-methylbut-3-enyl)-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 74976190
(1S,2S)-1,11-dihydroxy-5-methyl-8-(3-methyl-2-oxobutyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 162968395
(1R,2S)-8-[(1R,2R)-2,3-dihydroxy-1-methoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 156581702
8-[(3,3-dimethyloxiran-2-yl)-methoxymethyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 74430478
(1R,2S)-8-[(2S)-3-[[2-[(E,3R,4S)-3,4-dihydroxyhept-1-enyl]-6-methoxyphenyl]methoxy]-2-hydroxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 122398120
(1S,2R)-1,11-dihydroxy-5-methyl-10-(3-methylbut-2-enyl)-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one
CID 162885344
(2S,3S)-3,6,9-trihydroxy-2-(2-hydroxypropan-2-yl)-11-methoxy-2,3-dihydrofuro[3,2-b]xanthen-5-one
CID 57384568
(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
(12S,13S)-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 102470958
(4R)-2,4,18-trihydroxy-15-(3-methylbut-2-enyl)-7,9,13-trioxapentacyclo[10.8.0.03,10.04,8.014,19]icosa-1,3(10),5,11,14,16,18-heptaen-20-one
CID 20833037

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The IUPAC name of (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one (CID 139587653) is (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one.
What is the SMILES notation for (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The canonical SMILES for (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is C=C(C)[C@H]1COc2c(C)cc3oc4c(C[C@H](OC)C(C)(C)OC)ccc(O)c4c(=O)c3c2[C@@H]1O.
What is the InChIKey of (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
The InChIKey is ZYENQXOKBJDPNM-BVZALQNUSA-N. The full InChI is InChI=1S/C27H32O7/c1-13(2)16-12-33-25-14(3)10-18-21(22(25)23(16)29)24(30)20-17(28)9-8-15(26(20)34-18)11-19(31-6)27(4,5)32-7/h8-10,16,19,23,28-29H,1,11-12H2,2-7H3/t16-,19+,23-/m1/s1.
What are the key properties of (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one?
(1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one has a molecular weight of 468.55 g/mol, XLogP of 4.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-8-[(2S)-2,3-dimethoxy-3-methylbutyl]-1,11-dihydroxy-5-methyl-2-prop-1-en-2-yl-2,3-dihydro-1H-pyrano[3,2-a]xanthen-12-one is sourced from PubChem (CID 139587653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).