(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

C18H28O4 — CID 10881394

IUPAC(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC=CC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C18H28O4/c1-5-6-15-12(3)14-8-7-11(2)13-9-10-17(4)20-16(19-15)18(13,14)22-21-17/h5,11-16H,1,6-10H2,2-4H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyKEZLGTVQHVUUNM-VMAIWCPRSA-N
MW308.42 g/mol
LogP3.81
Rot. Bonds2

About (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane

(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (PubChem CID 10881394) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
PubChem CID10881394
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
SMILESC=CC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3
InChIInChI=1S/C18H28O4/c1-5-6-15-12(3)14-8-7-11(2)13-9-10-17(4)20-16(19-15)18(13,14)22-21-17/h5,11-16H,1,6-10H2,2-4H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1
InChIKeyKEZLGTVQHVUUNM-VMAIWCPRSA-N
XLogP3.81
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane with MolForge

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Related Compounds

1,9-dimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 123898535
(2S)-1-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]propan-2-ol
CID 10830002
3-[(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-1-ol
CID 171354084
(1S,5R,9R,10R,12R,13R)-10-butyl-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10448944
(4S,5R,8S,9R,12R,13R)-1,5,9-trimethyl-10-(3-methylbutyl)-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164938700
(1R,4S,5R,8S,9R,10R,12R,13R)-10-(2,2-difluoropropyl)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10450320
(3S)-3-hydroxy-2-methylidene-4-[(1S,4S,5R,8S,9R,10R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]butanenitrile
CID 53329655
3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propanoic acid
CID 90667937
(1R,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane;(1S,4S,5R,8S,9R,12R,13R)-1,5,9,10-tetramethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 158180461
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-[2-[2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethylsulfinyl]ethyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 73355968
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-amine
CID 53493829
(1S,4S,5R,8S,9R,12R,13R)-10-[(1S)-1-methoxy-2-[(1S,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]ethyl]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 90309797

Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The IUPAC name of (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane (CID 10881394) is (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane.
What is the SMILES notation for (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The canonical SMILES for (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is C=CC[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3.
What is the InChIKey of (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
The InChIKey is KEZLGTVQHVUUNM-VMAIWCPRSA-N. The full InChI is InChI=1S/C18H28O4/c1-5-6-15-12(3)14-8-7-11(2)13-9-10-17(4)20-16(19-15)18(13,14)22-21-17/h5,11-16H,1,6-10H2,2-4H3/t11-,12-,13+,14+,15-,16-,17-,18-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane?
(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane has a molecular weight of 308.42 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-10-prop-2-enyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane is sourced from PubChem (CID 10881394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).