(10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one

C30H36O5 — CID 162912636

IUPAC(10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)c1c(O)cc(C)c(CC=C(C)C)c1[C@H]2O
InChIInChI=1S/C30H36O5/c1-15(2)8-11-19-18(7)14-22(31)25-23(19)29(34)24-20(12-9-16(3)4)27(32)21(13-10-17(5)6)28(33)26(24)30(25)35/h8-10,14,29,31-34H,11-13H2,1-7H3/t29-/m1/s1
InChIKeyHAPSTBPDRQRBSO-GDLZYMKVSA-N
MW476.61 g/mol
LogP6.26
Rot. Bonds6

About (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one

(10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one (PubChem CID 162912636) has the molecular formula C30H36O5 and a molecular weight of 476.61 g/mol. Its IUPAC name is (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one.

Molecular Properties

Compound Name(10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one
PubChem CID162912636
Molecular FormulaC30H36O5
Molecular Weight476.61 g/mol
Exact Mass476.26
IUPAC Name(10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)c1c(O)cc(C)c(CC=C(C)C)c1[C@H]2O
InChIInChI=1S/C30H36O5/c1-15(2)8-11-19-18(7)14-22(31)25-23(19)29(34)24-20(12-9-16(3)4)27(32)21(13-10-17(5)6)28(33)26(24)30(25)35/h8-10,14,29,31-34H,11-13H2,1-7H3/t29-/m1/s1
InChIKeyHAPSTBPDRQRBSO-GDLZYMKVSA-N
XLogP6.26
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.61
LogP ≤ 56.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(11S)-5,7,11-trihydroxy-2,2,9-trimethyl-10,12-bis(3-methylbut-2-enyl)-11H-naphtho[2,3-g]chromen-6-one
CID 162951014
2,3,5,6-tetrakis(3-methylbut-2-enyl)benzene-1,4-diol
CID 91460835
(10S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-10-[(9S)-3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4,5-trihydroxy-7-methyl-10-oxo-9H-anthracen-9-yl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 132989105
(3R)-3-(2,4-dihydroxyphenyl)-5,7-dihydroxy-6,8-bis(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 26213316
3-(3,5-dichloro-2-hydroxy-6-methoxy-4-methylphenyl)-5,7-dimethyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 134943880
(3S)-5,7-dihydroxy-3-[4-hydroxy-3,5-bis(3-methylbut-2-enyl)phenyl]-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163060831
(2S)-5,7-dihydroxy-2,8-dimethyl-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 162885818
5-methyl-2,4-bis(3-methylbut-2-enyl)-3-pent-2-en-3-yloxyphenol
CID 173205709
(3R)-3,5-dihydroxy-7-methoxy-6-methyl-4-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 162886472
(2R,3S)-2-(2,6-dihydroxy-4-methoxyphenyl)-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5,7-trihydroxy-8-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one
CID 163026378
ethane;1,3,5,8-tetrahydroxy-2,4-bis(3-methylbut-2-enyl)xanthen-9-one
CID 144908630
(10S)-10-[(9S)-4,5-dihydroxy-2-methyl-7-(3-methylbut-2-enoxy)-10-oxo-9H-anthracen-9-yl]-2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1,3,8-trihydroxy-6-methyl-10H-anthracen-9-one
CID 163025924

Frequently Asked Questions

What is the IUPAC name of (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one?
The IUPAC name of (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one (CID 162912636) is (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one.
What is the SMILES notation for (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one?
The canonical SMILES for (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one is CC(C)=CCc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)c1c(O)cc(C)c(CC=C(C)C)c1[C@H]2O.
What is the InChIKey of (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one?
The InChIKey is HAPSTBPDRQRBSO-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H36O5/c1-15(2)8-11-19-18(7)14-22(31)25-23(19)29(34)24-20(12-9-16(3)4)27(32)21(13-10-17(5)6)28(33)26(24)30(25)35/h8-10,14,29,31-34H,11-13H2,1-7H3/t29-/m1/s1.
What are the key properties of (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one?
(10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one has a molecular weight of 476.61 g/mol, XLogP of 6.26, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-1,3,8,10-tetrahydroxy-6-methyl-2,4,5-tris(3-methylbut-2-enyl)-10H-anthracen-9-one is sourced from PubChem (CID 162912636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).