(1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one

C18H23IO3 — CID 139262057

IUPAC(1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one
SMILESC[C@H]1CC[C@H]2C3=C1C(=O)O[C@@]3(O)[C@@]1(C)C=C(I)C[C@H]1C[C@@H]2C
InChIInChI=1S/C18H23IO3/c1-9-4-5-13-10(2)6-11-7-12(19)8-17(11,3)18(21)15(13)14(9)16(20)22-18/h8-11,13,21H,4-7H2,1-3H3/t9-,10-,11+,13+,17-,18+/m0/s1
InChIKeyVAXJZQCLQCECED-CHEMSCLBSA-N
MW414.28 g/mol
LogP3.96
Rot. Bonds

About (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one

(1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one (PubChem CID 139262057) has the molecular formula C18H23IO3 and a molecular weight of 414.28 g/mol. Its IUPAC name is (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one.

Molecular Properties

Compound Name(1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one
PubChem CID139262057
Molecular FormulaC18H23IO3
Molecular Weight414.28 g/mol
Exact Mass414.07
IUPAC Name(1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one
SMILESC[C@H]1CC[C@H]2C3=C1C(=O)O[C@@]3(O)[C@@]1(C)C=C(I)C[C@H]1C[C@@H]2C
InChIInChI=1S/C18H23IO3/c1-9-4-5-13-10(2)6-11-7-12(19)8-17(11,3)18(21)15(13)14(9)16(20)22-18/h8-11,13,21H,4-7H2,1-3H3/t9-,10-,11+,13+,17-,18+/m0/s1
InChIKeyVAXJZQCLQCECED-CHEMSCLBSA-N
XLogP3.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one?
The IUPAC name of (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one (CID 139262057) is (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one.
What is the SMILES notation for (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one?
The canonical SMILES for (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one is C[C@H]1CC[C@H]2C3=C1C(=O)O[C@@]3(O)[C@@]1(C)C=C(I)C[C@H]1C[C@@H]2C.
What is the InChIKey of (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one?
The InChIKey is VAXJZQCLQCECED-CHEMSCLBSA-N. The full InChI is InChI=1S/C18H23IO3/c1-9-4-5-13-10(2)6-11-7-12(19)8-17(11,3)18(21)15(13)14(9)16(20)22-18/h8-11,13,21H,4-7H2,1-3H3/t9-,10-,11+,13+,17-,18+/m0/s1.
What are the key properties of (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one?
(1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one has a molecular weight of 414.28 g/mol, XLogP of 3.96, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,8S,9R,12S)-1-hydroxy-4-iodo-2,8,12-trimethyl-15-oxatetracyclo[7.6.1.02,6.013,16]hexadeca-3,13(16)-dien-14-one is sourced from PubChem (CID 139262057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).