(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione

C21H24O5 — CID 100916938

IUPAC(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
SMILESCC1=CC(=O)[C@@]2(C)C(=O)C3=C([C@@H]12)[C@H](O)C1OC(=O)[C@@]32CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H24O5/c1-9-8-10(22)20(4)12(9)11-13(17(20)24)21-7-5-6-19(2,3)16(21)15(14(11)23)26-18(21)25/h8,12,14-16,23H,5-7H2,1-4H3/t12-,14+,15?,16+,20-,21+/m1/s1
InChIKeyBLFSRDQHSHKSKE-DTBGBSACSA-N
MW356.42 g/mol
LogP2.13
Rot. Bonds

About (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione

(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione (PubChem CID 100916938) has the molecular formula C21H24O5 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione.

Molecular Properties

Compound Name(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
PubChem CID100916938
Molecular FormulaC21H24O5
Molecular Weight356.42 g/mol
Exact Mass356.16
IUPAC Name(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
SMILESCC1=CC(=O)[C@@]2(C)C(=O)C3=C([C@@H]12)[C@H](O)C1OC(=O)[C@@]32CCCC(C)(C)[C@H]12
InChIInChI=1S/C21H24O5/c1-9-8-10(22)20(4)12(9)11-13(17(20)24)21-7-5-6-19(2,3)16(21)15(14(11)23)26-18(21)25/h8,12,14-16,23H,5-7H2,1-4H3/t12-,14+,15?,16+,20-,21+/m1/s1
InChIKeyBLFSRDQHSHKSKE-DTBGBSACSA-N
XLogP2.13
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione with MolForge

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Related Compounds

7-hydroxy-4,7,13,13-tetramethyl-3,5,17-trioxo-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadec-2(9)-ene-10-carboxylic acid
CID 162907768
(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
CID 50908727
(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione
CID 163035308
(8R,9S,10S)-8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 172653390
(1'S,3R)-7-hydroxy-2',2'-dimethyl-2-oxo-6-propan-2-ylspiro[1-benzofuran-3,6'-cyclohexane]-1',4-dicarbaldehyde;(1R,8S,9S,10S)-3,4,8-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one;(1R,8R,9R,10S)-3,4,9-trihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 157116538
(1R,2R,5S,7R,8R,9S,10S,11R)-7,9,10,18-tetrahydroxy-12,12-dimethyl-6-methylidene-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadecan-16-one
CID 6410789
1-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
CID 14526957
(3aR,5aS,9aS,9bS)-4,5a,9,9-tetramethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3a,6,7,8,9a,9b-hexahydrobenzo[g][1,3]benzodioxol-2-one
CID 25137129
5-hydroxy-6,6,9a-trimethyl-5,5a,7,8,9,9b-hexahydrobenzo[e][2]benzofuran-1,3-dione
CID 85369861
methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate
CID 16664761
(2R)-4-[2-[(1S,4aS,8aR)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]ethenyl]-2-hydroxy-2H-furan-5-one
CID 162985025
(1R,2R)-2,6,6,11-tetramethyltricyclo[5.4.0.02,8]undec-10-en-9-one
CID 177389635

Frequently Asked Questions

What is the IUPAC name of (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione?
The IUPAC name of (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione (CID 100916938) is (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione.
What is the SMILES notation for (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione?
The canonical SMILES for (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione is CC1=CC(=O)[C@@]2(C)C(=O)C3=C([C@@H]12)[C@H](O)C1OC(=O)[C@@]32CCCC(C)(C)[C@H]12.
What is the InChIKey of (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione?
The InChIKey is BLFSRDQHSHKSKE-DTBGBSACSA-N. The full InChI is InChI=1S/C21H24O5/c1-9-8-10(22)20(4)12(9)11-13(17(20)24)21-7-5-6-19(2,3)16(21)15(14(11)23)26-18(21)25/h8,12,14-16,23H,5-7H2,1-4H3/t12-,14+,15?,16+,20-,21+/m1/s1.
What are the key properties of (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione?
(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione has a molecular weight of 356.42 g/mol, XLogP of 2.13, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione is sourced from PubChem (CID 100916938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).