(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione

C16H16O8 — CID 101342817

IUPAC(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
SMILESCOc1cc(O)c2c(c1)C(=O)[C@@]13C[C@](C)(O)[C@@H](O)[C@@H](O)[C@@]1(O3)C2=O
InChIInChI=1S/C16H16O8/c1-14(22)5-15-10(18)7-3-6(23-2)4-8(17)9(7)11(19)16(15,24-15)13(21)12(14)20/h3-4,12-13,17,20-22H,5H2,1-2H3/t12-,13+,14-,15-,16-/m0/s1
InChIKeyUCEZSAYKHGKFBH-QRJUGERDSA-N
MW336.30 g/mol
LogP-0.84
Rot. Bonds1

About (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione

(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione (PubChem CID 101342817) has the molecular formula C16H16O8 and a molecular weight of 336.30 g/mol. Its IUPAC name is (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione.

Molecular Properties

Compound Name(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
PubChem CID101342817
Molecular FormulaC16H16O8
Molecular Weight336.30 g/mol
Exact Mass336.08
IUPAC Name(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
SMILESCOc1cc(O)c2c(c1)C(=O)[C@@]13C[C@](C)(O)[C@@H](O)[C@@H](O)[C@@]1(O3)C2=O
InChIInChI=1S/C16H16O8/c1-14(22)5-15-10(18)7-3-6(23-2)4-8(17)9(7)11(19)16(15,24-15)13(21)12(14)20/h3-4,12-13,17,20-22H,5H2,1-2H3/t12-,13+,14-,15-,16-/m0/s1
InChIKeyUCEZSAYKHGKFBH-QRJUGERDSA-N
XLogP-0.84
TPSA136.82 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-0.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione with MolForge

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Related Compounds

(1R,10R,13R)-4,13-dihydroxy-6-methoxy-12,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradeca-3(8),4,6-triene-2,9-dione
CID 177453686
(1R,2S,3S,4aR,9aS)-1,2,3,4a,8,9a-hexahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 101342818
(10S,11S,12R,13R,14R)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 162932372
(11R,12S,13S,14S)-4,11,12,13,14-pentahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione
CID 139585152
2-(7-hydroxy-5-methoxy-2,9-dioxo-11-propyl-12,15-dioxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-trien-13-yl)acetamide
CID 162897373
(1R,2S,3S,4aS,9aR,10S)-9a-chloro-1,2,3,4a,8,10-hexahydroxy-6-methoxy-3-methyl-1,2,4,10-tetrahydroanthracen-9-one
CID 122208488
1,2,3,4a,6,9a-hexahydroxy-8-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 73112140
(1S,2R,3S,4S)-1,2,3,4,8-pentahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 57380811
(2R,3R,4R,4aS,9aS,10R)-2,3,4,8,10-pentahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
CID 42639666
(2S,3S,4S,4aR,9aR,10S)-2,3,4,8,10-pentahydroxy-6-methoxy-3-methyl-1,2,4,4a,9a,10-hexahydroanthracen-9-one
CID 139038022
3,4,8-trihydroxy-6-methoxynaphthalene-1,2-dione
CID 137321737
8-hydroxy-6-methoxybenzo[f][2]benzofuran-4,9-dione
CID 70686001

Frequently Asked Questions

What is the IUPAC name of (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione?
The IUPAC name of (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione (CID 101342817) is (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione.
What is the SMILES notation for (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione?
The canonical SMILES for (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione is COc1cc(O)c2c(c1)C(=O)[C@@]13C[C@](C)(O)[C@@H](O)[C@@H](O)[C@@]1(O3)C2=O.
What is the InChIKey of (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione?
The InChIKey is UCEZSAYKHGKFBH-QRJUGERDSA-N. The full InChI is InChI=1S/C16H16O8/c1-14(22)5-15-10(18)7-3-6(23-2)4-8(17)9(7)11(19)16(15,24-15)13(21)12(14)20/h3-4,12-13,17,20-22H,5H2,1-2H3/t12-,13+,14-,15-,16-/m0/s1.
What are the key properties of (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione?
(1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione has a molecular weight of 336.30 g/mol, XLogP of -0.84, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,12S,13S,14R)-4,12,13,14-tetrahydroxy-6-methoxy-12-methyl-15-oxatetracyclo[8.4.1.01,10.03,8]pentadeca-3(8),4,6-triene-2,9-dione is sourced from PubChem (CID 101342817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).