(10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

C19H23ClO4 — CID 122632365

IUPAC(10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
SMILESCC(Cl)c1cc2c(c(O)c1O)C13CCCC(C)(C)[C@@H]1CC2OC3=O
InChIInChI=1S/C19H23ClO4/c1-9(20)10-7-11-12-8-13-18(2,3)5-4-6-19(13,17(23)24-12)14(11)16(22)15(10)21/h7,9,12-13,21-22H,4-6,8H2,1-3H3/t9?,12?,13-,19?/m0/s1
InChIKeyJTBCRCYYKJWJGX-CPRZBZNBSA-N
MW350.84 g/mol
LogP4.46
Rot. Bonds1

About (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one

(10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one (PubChem CID 122632365) has the molecular formula C19H23ClO4 and a molecular weight of 350.84 g/mol. Its IUPAC name is (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one.

Molecular Properties

Compound Name(10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
PubChem CID122632365
Molecular FormulaC19H23ClO4
Molecular Weight350.84 g/mol
Exact Mass350.13
IUPAC Name(10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
SMILESCC(Cl)c1cc2c(c(O)c1O)C13CCCC(C)(C)[C@@H]1CC2OC3=O
InChIInChI=1S/C19H23ClO4/c1-9(20)10-7-11-12-8-13-18(2,3)5-4-6-19(13,17(23)24-12)14(11)16(22)15(10)21/h7,9,12-13,21-22H,4-6,8H2,1-3H3/t9?,12?,13-,19?/m0/s1
InChIKeyJTBCRCYYKJWJGX-CPRZBZNBSA-N
XLogP4.46
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.84
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

(1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 6324890
cyclohexa-3,5-diene-1,2-dione;(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 21140758
(1R,8S,10S)-5-[(2S)-1-hydroxypropan-2-yl]-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
CID 162931432
(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
(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one
CID 155535490
(4bS,8aS,9R)-9-(hydroxymethyl)-4b,8,8-trimethyl-2-propan-2-yl-6,7,8a,9-tetrahydro-5H-fluorene-3,4-diol
CID 50905108
(1R,8S,10S)-5-(2-hydroxypropan-2-yl)-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-triene-3,4-diol
CID 102194917
(1R,7R,11S,13S)-7,14,14-trimethyl-5,19-dioxapentacyclo[9.6.2.01,13.02,10.04,8]nonadeca-2(10),4(8)-diene-3,9,18-trione
CID 11653052
(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,13S)-3,7-dimethoxy-14,14-dimethyl-5-oxo-8-propan-2-yl-4,6,19-trioxa-5-azoniapentacyclo[9.6.2.01,13.02,10.03,7]nonadeca-2(10),8-dien-18-one
CID 135037639
3,4,13-trihydroxy-8-methoxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 162997327
[(2R)-2-[(1R,8S,10S)-4-acetyloxy-11,11-dimethyl-3,6,15-trioxo-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2(7),4-dien-5-yl]propyl] acetate
CID 11612006

Frequently Asked Questions

What is the IUPAC name of (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one?
The IUPAC name of (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one (CID 122632365) is (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one.
What is the SMILES notation for (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one?
The canonical SMILES for (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one is CC(Cl)c1cc2c(c(O)c1O)C13CCCC(C)(C)[C@@H]1CC2OC3=O.
What is the InChIKey of (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one?
The InChIKey is JTBCRCYYKJWJGX-CPRZBZNBSA-N. The full InChI is InChI=1S/C19H23ClO4/c1-9(20)10-7-11-12-8-13-18(2,3)5-4-6-19(13,17(23)24-12)14(11)16(22)15(10)21/h7,9,12-13,21-22H,4-6,8H2,1-3H3/t9?,12?,13-,19?/m0/s1.
What are the key properties of (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one?
(10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one has a molecular weight of 350.84 g/mol, XLogP of 4.46, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S)-5-(1-chloroethyl)-3,4-dihydroxy-11,11-dimethyl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one is sourced from PubChem (CID 122632365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).