(1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione

C16H18O5 — CID 637880

IUPAC(1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
SMILESC[C@@]12CCC[C@]3(C)C4=CC(=O)O[C@@H](O)C4=C[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C16H18O5/c1-15-4-3-5-16(2)12(15)10(20-14(16)19)6-8-9(15)7-11(17)21-13(8)18/h6-7,10,12-13,18H,3-5H2,1-2H3/t10-,12-,13-,15-,16+/m1/s1
InChIKeyPTNNCNNWQDJWHA-MQWZGVGHSA-N
MW290.31 g/mol
LogP1.47
Rot. Bonds

About (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione

(1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione (PubChem CID 637880) has the molecular formula C16H18O5 and a molecular weight of 290.31 g/mol. Its IUPAC name is (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione.

Molecular Properties

Compound Name(1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
PubChem CID637880
Molecular FormulaC16H18O5
Molecular Weight290.31 g/mol
Exact Mass290.12
IUPAC Name(1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione
SMILESC[C@@]12CCC[C@]3(C)C4=CC(=O)O[C@@H](O)C4=C[C@@H](OC1=O)[C@@H]23
InChIInChI=1S/C16H18O5/c1-15-4-3-5-16(2)12(15)10(20-14(16)19)6-8-9(15)7-11(17)21-13(8)18/h6-7,10,12-13,18H,3-5H2,1-2H3/t10-,12-,13-,15-,16+/m1/s1
InChIKeyPTNNCNNWQDJWHA-MQWZGVGHSA-N
XLogP1.47
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
The IUPAC name of (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione (CID 637880) is (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione.
What is the SMILES notation for (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
The canonical SMILES for (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione is C[C@@]12CCC[C@]3(C)C4=CC(=O)O[C@@H](O)C4=C[C@@H](OC1=O)[C@@H]23.
What is the InChIKey of (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
The InChIKey is PTNNCNNWQDJWHA-MQWZGVGHSA-N. The full InChI is InChI=1S/C16H18O5/c1-15-4-3-5-16(2)12(15)10(20-14(16)19)6-8-9(15)7-11(17)21-13(8)18/h6-7,10,12-13,18H,3-5H2,1-2H3/t10-,12-,13-,15-,16+/m1/s1.
What are the key properties of (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione?
(1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione has a molecular weight of 290.31 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,9R,12S,16R)-6-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione is sourced from PubChem (CID 637880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).