(1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione

C21H28O5 — CID 6097118

IUPAC(1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione
SMILESCOC1=C(C(C)C)C(=O)C2=C(C[C@@]34CCCC(C)(C)C3C[C@]2(O)O4)C1=O
InChIInChI=1S/C21H28O5/c1-11(2)14-17(23)15-12(16(22)18(14)25-5)9-20-8-6-7-19(3,4)13(20)10-21(15,24)26-20/h11,13,24H,6-10H2,1-5H3/t13?,20-,21-/m0/s1
InChIKeyDUWHKUPNNGPNFK-JUQFGQGJSA-N
MW360.45 g/mol
LogP3.07
Rot. Bonds2

About (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione

(1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione (PubChem CID 6097118) has the molecular formula C21H28O5 and a molecular weight of 360.45 g/mol. Its IUPAC name is (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione.

Molecular Properties

Compound Name(1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione
PubChem CID6097118
Molecular FormulaC21H28O5
Molecular Weight360.45 g/mol
Exact Mass360.19
IUPAC Name(1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione
SMILESCOC1=C(C(C)C)C(=O)C2=C(C[C@@]34CCCC(C)(C)C3C[C@]2(O)O4)C1=O
InChIInChI=1S/C21H28O5/c1-11(2)14-17(23)15-12(16(22)18(14)25-5)9-20-8-6-7-19(3,4)13(20)10-21(15,24)26-20/h11,13,24H,6-10H2,1-5H3/t13?,20-,21-/m0/s1
InChIKeyDUWHKUPNNGPNFK-JUQFGQGJSA-N
XLogP3.07
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione?
The IUPAC name of (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione (CID 6097118) is (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione.
What is the SMILES notation for (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione?
The canonical SMILES for (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione is COC1=C(C(C)C)C(=O)C2=C(C[C@@]34CCCC(C)(C)C3C[C@]2(O)O4)C1=O.
What is the InChIKey of (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione?
The InChIKey is DUWHKUPNNGPNFK-JUQFGQGJSA-N. The full InChI is InChI=1S/C21H28O5/c1-11(2)14-17(23)15-12(16(22)18(14)25-5)9-20-8-6-7-19(3,4)13(20)10-21(15,24)26-20/h11,13,24H,6-10H2,1-5H3/t13?,20-,21-/m0/s1.
What are the key properties of (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione?
(1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione has a molecular weight of 360.45 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-9-hydroxy-5-methoxy-12,12-dimethyl-6-propan-2-yl-16-oxatetracyclo[7.6.1.01,11.03,8]hexadeca-3(8),5-diene-4,7-dione is sourced from PubChem (CID 6097118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).