(2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

C19H26O3 — CID 155451372

IUPAC(2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
SMILESC/C=C/c1cc(O)c2c(c1)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O2
InChIInChI=1S/C19H26O3/c1-5-6-12-9-13-11-15-18(2,3)16(21)7-8-19(15,4)22-17(13)14(20)10-12/h5-6,9-10,15-16,20-21H,7-8,11H2,1-4H3/b6-5+/t15-,16-,19-/m1/s1
InChIKeyITFURDVLVFZHBB-AUKPOOJJSA-N
MW302.41 g/mol
LogP3.92
Rot. Bonds1

About (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol

(2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (PubChem CID 155451372) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.

Molecular Properties

Compound Name(2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
PubChem CID155451372
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
SMILESC/C=C/c1cc(O)c2c(c1)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O2
InChIInChI=1S/C19H26O3/c1-5-6-12-9-13-11-15-18(2,3)16(21)7-8-19(15,4)22-17(13)14(20)10-12/h5-6,9-10,15-16,20-21H,7-8,11H2,1-4H3/b6-5+/t15-,16-,19-/m1/s1
InChIKeyITFURDVLVFZHBB-AUKPOOJJSA-N
XLogP3.92
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
CID 166464010
5-[(E)-2-[(7R,8aR,10aR)-4,7-dihydroxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-hydroxy-2-(3-methylbut-2-enyl)benzaldehyde
CID 147656237
5-[(E)-2-(7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl)ethenyl]benzene-1,3-diol
CID 67268706
6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-1H-indol-4-ol
CID 90670091
6-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-3-(3-methylbutyl)-1H-indol-4-ol
CID 131969939
(2R,4aR,9aR)-5-bromo-7-[(E)-2-[4-[(2E)-3,7-dimethylocta-2,6-dienyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 57397153
(1S,2R,11R,14S,15R,18S,20R)-1,8,11,15,19,19-hexamethyl-10-oxapentacyclo[12.8.0.02,11.04,9.015,20]docosa-4(9),5,7-triene-6,18-diol
CID 11384395
(2R,4aR,9aR)-7-[(E)-2-[4-[(E)-2-(4-aminophenyl)ethenyl]-3-hydroxy-5-methoxyphenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol;5-[(E)-2-[(7R,8aR,10aR)-7-hydroxy-4-methoxy-8,8,10a-trimethyl-6,7,8a,9-tetrahydro-5H-xanthen-2-yl]ethenyl]-2-[(E)-2-(4-nitrophenyl)ethenyl]benzene-1,3-diol;(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol;(2S,3R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,3-diol;(2R,4aR,9aR)-7-[(E)-2-[3-hydroxy-5-methoxy-4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 159837939
(2R,4aR,9aR)-7-[(E)-2-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxy-1H-indol-6-yl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 90670094
[(2R,4aR,9aR)-7-[(E)-2-(5-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl)ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-yl] formate
CID 166463948
(2R,4aR,9aR)-7-[(E)-2-[3-[2-[[1-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]ethoxy]-5-hydroxy-4-(3-methylbut-2-enyl)phenyl]ethenyl]-5-methoxy-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 166463956
(2R,4aR,9aR)-7-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(methoxymethoxy)-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthen-2-ol
CID 25111843

Frequently Asked Questions

What is the IUPAC name of (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The IUPAC name of (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol (CID 155451372) is (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol.
What is the SMILES notation for (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The canonical SMILES for (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is C/C=C/c1cc(O)c2c(c1)C[C@@H]1C(C)(C)[C@H](O)CC[C@@]1(C)O2.
What is the InChIKey of (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
The InChIKey is ITFURDVLVFZHBB-AUKPOOJJSA-N. The full InChI is InChI=1S/C19H26O3/c1-5-6-12-9-13-11-15-18(2,3)16(21)7-8-19(15,4)22-17(13)14(20)10-12/h5-6,9-10,15-16,20-21H,7-8,11H2,1-4H3/b6-5+/t15-,16-,19-/m1/s1.
What are the key properties of (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol?
(2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol has a molecular weight of 302.41 g/mol, XLogP of 3.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4aR,9aR)-1,1,4a-trimethyl-7-[(E)-prop-1-enyl]-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol is sourced from PubChem (CID 155451372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).