(1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione

C20H28O3 — CID 15385227

IUPAC(1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione
SMILESCC1=C[C@@H]2C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@]4(C)O[C@@H]4[C@@H]2C1=O)C3(C)C
InChIInChI=1S/C20H28O3/c1-10-8-12-15(17(10)22)18-20(5,23-18)7-6-13-14(19(13,3)4)9-11(2)16(12)21/h8,11-15,18H,6-7,9H2,1-5H3/t11-,12+,13+,14-,15+,18-,20+/m1/s1
InChIKeyGMIOZCGSDXNFCP-JXIVHQDKSA-N
MW316.44 g/mol
LogP3.57
Rot. Bonds

About (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione

(1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione (PubChem CID 15385227) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione.

Molecular Properties

Compound Name(1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione
PubChem CID15385227
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione
SMILESCC1=C[C@@H]2C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@]4(C)O[C@@H]4[C@@H]2C1=O)C3(C)C
InChIInChI=1S/C20H28O3/c1-10-8-12-15(17(10)22)18-20(5,23-18)7-6-13-14(19(13,3)4)9-11(2)16(12)21/h8,11-15,18H,6-7,9H2,1-5H3/t11-,12+,13+,14-,15+,18-,20+/m1/s1
InChIKeyGMIOZCGSDXNFCP-JXIVHQDKSA-N
XLogP3.57
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione with MolForge

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Related Compounds

Madolin A
CID 10561685
(1S,4R,6R,9Z,12R)-4,12-dimethyl-14-oxo-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-ene-9-carbaldehyde
CID 164626242
CID 10040623
CID 10040623
(1R,2S,4R,6R,10S)-2,10,13-trimethyl-7-propan-2-yl-3-oxatetracyclo[10.3.0.02,4.06,10]pentadeca-7,12-diene-9,14-dione
CID 15479327
(1R,4R,6R,9Z,12S)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 46833411
Volvalerenal B
CID 46939891
Leptodienone B
CID 25110933
(1S,4R,6R,9E,12R)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 164609000
Leptodienone A
CID 25110932
(1S,4S,6S,9E,12R)-4,9,12-trimethyl-15-propan-2-yl-5-oxatricyclo[10.3.0.04,6]pentadeca-9,14-dien-13-one
CID 10380209
(1R,4S,6S,9E,12S)-4,9,12-trimethyl-15-propan-2-ylidene-5-oxatricyclo[10.3.0.04,6]pentadec-9-en-14-one
CID 21582039
(1R,3R,5E,12R,15R)-5,12-dimethyl-9-methylidene-15-propan-2-yl-2-oxatricyclo[10.3.0.01,3]pentadec-5-ene-10,14-dione
CID 44567221

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione?
The IUPAC name of (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione (CID 15385227) is (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione.
What is the SMILES notation for (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione?
The canonical SMILES for (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione is CC1=C[C@@H]2C(=O)[C@H](C)C[C@@H]3[C@H](CC[C@]4(C)O[C@@H]4[C@@H]2C1=O)C3(C)C.
What is the InChIKey of (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione?
The InChIKey is GMIOZCGSDXNFCP-JXIVHQDKSA-N. The full InChI is InChI=1S/C20H28O3/c1-10-8-12-15(17(10)22)18-20(5,23-18)7-6-13-14(19(13,3)4)9-11(2)16(12)21/h8,11-15,18H,6-7,9H2,1-5H3/t11-,12+,13+,14-,15+,18-,20+/m1/s1.
What are the key properties of (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione?
(1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione has a molecular weight of 316.44 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,7S,9R,11R,13S)-4,8,8,11,15-pentamethyl-3-oxatetracyclo[11.3.0.02,4.07,9]hexadec-14-ene-12,16-dione is sourced from PubChem (CID 15385227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).