(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid

C18H22O4 — CID 54753488

IUPAC(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
SMILESCc1c(C(=O)O)c(O)cc2c1[C@H]1[C@@H]3[C@@H](CC[C@]3(C)O2)C1(C)C
InChIInChI=1S/C18H22O4/c1-8-12(16(20)21)10(19)7-11-13(8)15-14-9(17(15,2)3)5-6-18(14,4)22-11/h7,9,14-15,19H,5-6H2,1-4H3,(H,20,21)/t9-,14+,15+,18+/m1/s1
InChIKeyNRKQTNOYIVOQOH-RCDVYXTJSA-N
MW302.37 g/mol
LogP3.70
Rot. Bonds1

About (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid

(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid (PubChem CID 54753488) has the molecular formula C18H22O4 and a molecular weight of 302.37 g/mol. Its IUPAC name is (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
PubChem CID54753488
Molecular FormulaC18H22O4
Molecular Weight302.37 g/mol
Exact Mass302.15
IUPAC Name(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
SMILESCc1c(C(=O)O)c(O)cc2c1[C@H]1[C@@H]3[C@@H](CC[C@]3(C)O2)C1(C)C
InChIInChI=1S/C18H22O4/c1-8-12(16(20)21)10(19)7-11-13(8)15-14-9(17(15,2)3)5-6-18(14,4)22-11/h7,9,14-15,19H,5-6H2,1-4H3,(H,20,21)/t9-,14+,15+,18+/m1/s1
InChIKeyNRKQTNOYIVOQOH-RCDVYXTJSA-N
XLogP3.70
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid with MolForge

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Related Compounds

(1S,9S,12R,14S)-3-hydroxy-9,13,13-trimethyl-5-[(E)-2-phenylethenyl]-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 75593460
(1R,12S,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 129105813
(1R,13R,16S,18R)-9-hydroxy-13,17,17-trimethyl-4,12-dioxapentacyclo[11.4.1.02,11.03,8.016,18]octadeca-2(11),3(8),6,9-tetraen-5-one
CID 102442925
(1S,9S,12S,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 177084707
(1R,14R)-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-3-ol
CID 70862022
(2R)-2-[(1S,9S,12R,14S)-3,5-dihydroxy-9,13,13-trimethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-trien-4-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
CID 162860801
(9S,12S,14R)-9,13,13-trimethyl-3-(2-phenylethyl)-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2,4,6-trien-5-ol
CID 162867057
(5aS,6S,9R,9aR)-1,6-dihydroxy-6-methyl-9-prop-1-en-2-yl-3-propyl-7,8,9,9a-tetrahydro-5aH-dibenzofuran-2-carboxylic acid;(1R,9R,14R)-3-hydroxy-9,13,13-trimethyl-5-pentyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid
CID 163856006
(1S,16S,19R,21S)-8,16,20,20-tetramethyl-15-oxa-4-azahexacyclo[14.4.1.02,14.03,11.05,10.019,21]henicosa-2(14),3(11),5(10),6,8,12-hexaene
CID 102235879
[(1R,4R,13R)-9-hydroxy-1,5,5-trimethyl-6,15-dioxatetracyclo[9.3.1.04,13.07,12]pentadeca-7,9,11-trien-8-yl]-phenylmethanone
CID 100885303
4,6-dihydroxy-2,3-dimethylbenzoic acid
CID 71365885
(6aR)-1-hydroxy-3,6,6,9-tetramethyl-6a,7,8,10a-tetrahydrobenzo[c]chromene-2-carboxylic acid
CID 145131186

Frequently Asked Questions

What is the IUPAC name of (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid?
The IUPAC name of (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid (CID 54753488) is (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid.
What is the SMILES notation for (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid?
The canonical SMILES for (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid is Cc1c(C(=O)O)c(O)cc2c1[C@H]1[C@@H]3[C@@H](CC[C@]3(C)O2)C1(C)C.
What is the InChIKey of (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid?
The InChIKey is NRKQTNOYIVOQOH-RCDVYXTJSA-N. The full InChI is InChI=1S/C18H22O4/c1-8-12(16(20)21)10(19)7-11-13(8)15-14-9(17(15,2)3)5-6-18(14,4)22-11/h7,9,14-15,19H,5-6H2,1-4H3,(H,20,21)/t9-,14+,15+,18+/m1/s1.
What are the key properties of (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid?
(1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid has a molecular weight of 302.37 g/mol, XLogP of 3.70, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,12R,14S)-5-hydroxy-3,9,13,13-tetramethyl-8-oxatetracyclo[7.4.1.02,7.012,14]tetradeca-2(7),3,5-triene-4-carboxylic acid is sourced from PubChem (CID 54753488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).